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Styrene Oxide | C6H5CHCH2O - Pubchem 9/16/2017 Styrene oxide | C6H5CHCH2O - PubChem NIH U.S. National Library of Medicine National Center for Biotechnology Information O P E N CHEMISTRY Search Compounds D A T A B A S E Compound Summary for CID 7276 Styrene Oxide Cite this Record STRUCTURE VENDORS PHARMACOLOGY LITERATURE PATENTS BIOACTIVITIES PubChem CID: 7276 Styrene oxide; 2-Phenyloxirane; Phenyloxirane; 1,2-Epoxyethylbenzene; Phenylethylene oxide; Chemical Names: Epoxystyrene More... Molecular Formula: C8H8O or C6H5CHCH2O Molecular Weight: 120.151 g/mol InChI Key: AWMVMTVKBNGEAK-UHFFFAOYSA-N Safety Summary: Laboratory Chemical Safety Summary (LCSS) Styrene Oxide, also known as Epoxystyrene or Phenyloxirane, is classified as a benzene or a Benzene derivative. Benzenes are aromatic compounds containing one monocyclic ring system consisting of benzene. Styrene Oxide is considered to be slightly soluble (in water) and basic. Styrene oxide is used as a reactive plasticizer or diluent for epoxy resins and in the production of phenethyl alcohol and styrene glycol and its derivatives. Acute (short-term) exposure to styrene oxide causes skin and eye irritation in humans. Corneal injury, liver, and neurological effects have been reported in acutely exposed animals. No information is available on the chronic (long-term), reproductive, developmental, or carcinogenic effects of styrene oxide in humans. Maternal toxicity and increased fetal mortality have been observed in rats and rabbits exposed to styrene oxide by inhalation. Several studies have reported an increased incidence of forestomach tumors in rats and mice exposed via gavage (experimentally placing the chemical in the stomach). The International Agency for Research on Cancer (IARC) has classified styrene oxide as a Group 2A, a probable human carcinogen. Metabolite Description from Human Metabolome Database Styrene oxide is used as a reactive plasticizer or diluent for epoxy resins and in the production of phenethyl alcohol and styrene glycol and its derivatives. Acute (short-term) exposure to styrene oxide causes skin and eye irritation in humans. Corneal injury, liver, and neurological effects have been reported in acutely exposed animals. No information is available on the chronic (long-term), reproductive, developmental, or carcinogenic effects of styrene oxide in humans. Maternal toxicity and increased fetal mortality have been observed in rats and rabbits exposed to styrene oxide by inhalation. Several studies have reported an increased incidence of forestomach tumors in rats and mice exposed via gavage (experimentally placing the chemical in the stomach). The International Agency for Research on Cancer (IARC) has classified styrene oxide as a Group 2A, a probable human carcinogen. Hazards Summary from EPA Air Toxics https://pubchem.ncbi.nlm.nih.gov/compound/Styrene_oxide#section=Top 1/82 9/16/2017 Styrene oxide | C6H5CHCH2O - PubChem PHYSICAL DESCRIPTION: Clear colorless straw-colored liquid with a sweet pleasant odor. (NTP, 1992) Physical Description from CAMEO Chemicals PUBCHEM COMPOUND STYRENE OXIDE Create Date: 2004-09-16 https://pubchem.ncbi.nlm.nih.gov/compound/Styrene_oxide#section=Top 2/82 9/16/2017 Styrene oxide | C6H5CHCH2O - PubChem Contents 1 2D Structure 2 3D Conformer 3 Names and Identifiers 4 Chemical and Physical Properties 5 Related Records 6 Chemical Vendors 7 Pharmacology and Biochemistry 8 Use and Manufacturing 9 Identification 10 Safety and Hazards 11 Toxicity 12 Literature 13 Patents 14 Biomolecular Interactions and Pathways 15 Biological Test Results 16 Classification 17 Information Sources https://pubchem.ncbi.nlm.nih.gov/compound/Styrene_oxide#section=Top 3/82 9/16/2017 Styrene oxide | C6H5CHCH2O - PubChem 1 2D Structure Search Download Get Image Magnify from PubChem https://pubchem.ncbi.nlm.nih.gov/compound/Styrene_oxide#section=Top 4/82 9/16/2017 Styrene oxide | C6H5CHCH2O - PubChem 2 3D Conformer Search Download Get Image CLICK TO LOAD... Magnify Show Hydrogens Show Atoms Animate from PubChem https://pubchem.ncbi.nlm.nih.gov/compound/Styrene_oxide#section=Top 5/82 9/16/2017 Styrene oxide | C6H5CHCH2O - PubChem 3 Names and Identifiers 3.1 Computed Descriptors 3.1.1 IUPAC Name 2-phenyloxirane from PubChem 3.1.2 InChI InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2 from PubChem 3.1.3 InChI Key AWMVMTVKBNGEAK-UHFFFAOYSA-N from PubChem 3.1.4 Canonical SMILES C1C(O1)C2=CC=CC=C2 from PubChem 3.2 Molecular Formula C8H8O from ILO-ICSC, OSHA Occupational Chemical DB, PubChem C6H5CHCH2O from ILO-ICSC 3.3 Other Identifiers 3.3.1 CAS 96-09-3 from CAMEO Chemicals, ChemIDplus, EPA DSStox, European Chemicals Agency - ECHA, Human Metabolome D… 3.3.2 EC Number https://pubchem.ncbi.nlm.nih.gov/compound/Styrene_oxide#section=Top 6/82 9/16/2017 Styrene oxide | C6H5CHCH2O - PubChem 202-476-7 from European Chemicals Agency - ECHA 3.3.3 ICSC Number 1201 from ILO-ICSC 3.3.4 RTECS Number CZ9625000 from ILO-ICSC, The National Institute for Occupational Safety and Health - NIOSH 3.3.5 UN Number 2810 from CAMEO Chemicals 3082 from NJDOH RTK Hazardous Substance List 1760 from OSHA Occupational Chemical DB 3.3.6 Wikipedia Title styrene oxide Description chemical compound from Wikipedia 3.4 Synonyms 3.4.1 MeSH Entry Terms 1. phenyloxirane 2. styrene 7,8-oxide 3. styrene oxide 4. styrene oxide, (+-)-isomer 5. styrene oxide, (R)-isomer 6. styrene oxide, (S)-isomer from MeSH https://pubchem.ncbi.nlm.nih.gov/compound/Styrene_oxide#section=Top 7/82 9/16/2017 Styrene oxide | C6H5CHCH2O - PubChem 3.4.2 Depositor-Supplied Synonyms 1. Styrene oxide 11. Styrene epoxide 21. STYRENE-7,8-OXIDE 31. Benzene, (1,2-epoxyethyl)- 2. 2-Phenyloxirane 12. (Epoxyethyl)benzene 22. Fenyloxiran 32. CCRIS 1268 3. Phenyloxirane 13. Styrene 7,8-oxide 23. alpha,beta-Epoxystyrene 33. HSDB 2646 4. 1,2-Epoxyethylbenzene 14. Phenethylene oxide 24. Epoxyethyl benzene 34. EINECS 202-476-7 5. Phenylethylene oxide 15. Phenyl oxirane 25. NCI-C54977 35. EP-182 6. Epoxystyrene 16. Benzene, (epoxyethyl)- 26. Fenyloxiran [Czech] 36. (1,2-Epoxyethyl)benzene 7. 96-09-3 17. Epoxyethylbenzene 27. Styreneoxide 37. BRN 0108582 8. Styryl oxide 18. 1,2-Epoxy-1-phenylethane 28. NSC 637 38. .alpha.,.beta.-Epoxystyrene 9. 1-Phenyloxirane 19. 1-Phenyl-1,2-epoxyethane 29. 2-phenyl-oxirane 39. AI3-18151 10. Oxirane, phenyl- 20. oxirane, 2-phenyl- 30. (S)-Phenyloxirane 40. CHEBI:17907 from PubChem https://pubchem.ncbi.nlm.nih.gov/compound/Styrene_oxide#section=Top 8/82 9/16/2017 Styrene oxide | C6H5CHCH2O - PubChem 4 Chemical and Physical Properties 4.1 Computed Properties Property Name Property Value Molecular Weight 120.151 g/mol Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 1 Rotatable Bond Count 1 Complexity 94.7 AAADccBwIAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAAA AAAAAABAAAAGgAAAAAADBSgmAIwAIAABACAAiBCAAA CACTVS Substructure Key Fingerprint CAAAgAAAIiAAACIgIJiKAMRiAMAAkwAEIqAeAwKAOAAA AAAAAAAAAAAAAAAAAAAAAAAAA Topological Polar Surface Area 12.5 A^2 Monoisotopic Mass 120.058 g/mol Exact Mass 120.058 g/mol XLogP3 1.6 Compound Is Canonicalized true Formal Charge 0 Heavy Atom Count 9 Defined Atom Stereocenter Count 0 Undefined Atom Stereocenter Count 1 Defined Bond Stereocenter Count 0 Undefined Bond Stereocenter Count 0 Isotope Atom Count 0 Covalently-Bonded Unit Count 1 from PubChem 4.2 Experimental Properties 4.2.1 Physical Description PHYSICAL DESCRIPTION: Clear colorless straw-colored liquid with a sweet pleasant odor. (NTP, 1992) from CAMEO Chemicals COLOURLESS-TO-PALE-YELLOW LIQUID. https://pubchem.ncbi.nlm.nih.gov/compound/Styrene_oxide#section=Top 9/82 9/16/2017 Styrene oxide | C6H5CHCH2O - PubChem from ILO-ICSC 4.2.2 Color Colorless to pale straw-colored liquid Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 14th Edition. John Wiley & Sons, Inc. New York, NY 2001., p. 1052 from HSDB 4.2.3 Odor Sweet, pleasant Verschueren, K. Handbook of Environmental Data on Organic Chemicals. Volumes 1-2. 4th ed. John Wiley & Sons. New York, NY. 2001, p. 1902 from HSDB 4.2.4 Boiling Point 381° F at 760 mm Hg (NTP, 1992) from CAMEO Chemicals 194.1 deg C Lide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-430 from HSDB 194°C from ILO-ICSC 4.2.5 Melting Point -35° F (NTP, 1992) from CAMEO Chemicals -35.6 deg C Lide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-430 from HSDB -36.7°C from ILO-ICSC 4.2.6 Flash Point 175° F (NTP, 1992) from CAMEO Chemicals https://pubchem.ncbi.nlm.nih.gov/compound/Styrene_oxide#section=Top 10/82 9/16/2017 Styrene oxide | C6H5CHCH2O - PubChem 165 deg F (74 deg C) (Open cup) Fire Protection Guide to Hazardous Materials. 13 ed. Quincy, MA: National Fire Protection Association, 2002., p. 325-104 from HSDB 76°C c.c. from ILO-ICSC 4.2.7 Solubility less than 1 mg/mL at 67.1° F (NTP, 1992) from CAMEO Chemicals Completely soluble in acetone, benzene, carbon tetrachloride, ethyl ether, heptane, methanol Lapkin M; in Kirk-Othmer Encycl Chem Technol. 2nd ed. NY, NY: John Wiley & Sons, 8: 289 (1965) from HSDB 0.3% wt in water Lapkin M; in Kirk-Othmer Encycl Chem Technol. 2nd ed. NY, NY: John Wiley & Sons, 8: 289 (1965) from HSDB 1.26e+00 g/l ALOGPS from Human Metabolome Database in water, g/100ml at 25°C: 0.3 (poor) from ILO-ICSC 4.2.8 Density 1.0523 at 61° F (NTP, 1992) from CAMEO Chemicals 1.0490 g/ cu cm at 25 deg C Lide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-430 from HSDB (water = 1): 1.05 from ILO-ICSC 4.2.9 Vapor Density 4.14 (NTP, 1992) (Relative to Air) from CAMEO Chemicals 4.30 (Air = 1) https://pubchem.ncbi.nlm.nih.gov/compound/Styrene_oxide#section=Top 11/82 9/16/2017 Styrene oxide | C6H5CHCH2O - PubChem Clayton, G.D., F.E.
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