(2S)-2-(4-fluorophenyl)oxirane

• ChemBase ID: 140581
• Molecular Formular: C8H7FO
• Molecular Mass: 138.1389832
• Monoisotopic Mass: 138.04809306
• SMILES: c1cc(ccc1[C@H]1CO1)F
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1OC1
• InChI: InChI=1S/C8H7FO/c9-7-3-1-6(2-4-7)8-5-10-8/h1-4,8H,5H2/t8-/m1/s1
• InChIKey: ICVNPQMUUHPPOK-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-fluorophenyl)oxirane
• IUPAC Traditional name: (2S)-2-(4-fluorophenyl)oxirane
• Synonyms: (S)-4-Fluorostyrene oxide; (S)-(4-Fluorophenyl)oxirane; (S)-4-氟氧化苯乙烯; (S)-(4-氟苯基)环氧乙烷

Database IDs

• CAS Number: 134356-74-4
• MDL Number: MFCD08448243
• PubChem SID: 24886997; 162234824
• PubChem CID: 11228840

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8799666
• LogD (pH = 7.4): 1.8799666
• Log P: 1.8799666
• Molar Refractivity: 35.5427 cm^3
• Polarizability: 13.641711 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 22 °C; 71.6 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 10-21/22-36/37/38-40
• Safety Statements: 26-36/37
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H312-H315-H319-H335-H351
• GHS Precautionary statements: P210-P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 2

Product Information

• Purity: ≥95.0% (GC)
• Optical Purity: enantiomeric ratio: ≥99.0:1.0
• Empirical Formula (Hill Notation): C8H7FO

DETAILS

Sigma Aldrich - 76477

Packaging
1 g in glass bottle
250 mg in glass bottle