2-(4-fluorophenyl)oxirane

• ChemBase ID: 149496
• Molecular Formular: C8H7FO
• Molecular Mass: 138.1389832
• Monoisotopic Mass: 138.04809306
• SMILES: c1cc(ccc1C1CO1)F
• Canonical SMILES: Fc1ccc(cc1)C1OC1
• InChI: InChI=1S/C8H7FO/c9-7-3-1-6(2-4-7)8-5-10-8/h1-4,8H,5H2
• InChIKey: ICVNPQMUUHPPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)oxirane
• IUPAC Traditional name: 2-(4-fluorophenyl)oxirane
• Synonyms: 4-Fluorostyrene oxide; 2-(4-Fluorophenyl)oxirane; (+/-)-2-(4-Fluorophenyl)oxirane; (±)-4-Fluorostyrene oxide; 2-(4-fluorophenyl)oxirane; 4-氟代氧化苯乙烯; (±)-4-氟苯乙烯环氧化物; (+/-)-4-氟苯乙烯氧化物

Database IDs

• CAS Number: 18511-62-1
• MDL Number: MFCD00043994
• PubChem SID: 162243661; 24878057
• PubChem CID: 4065230

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

• Boiling Point: 92 °C/14 mmHg(lit.); 92°C/14mm
• Flash Point: 22 °C; 71.6 °F; 77°C(171°F)
• Density: 1.167; 1.167 g/mL at 25 °C(lit.)
• Refractive Index: 1.508; n20/D 1.508(lit.)
• Hydrophobicity(logP): 1.429

Safety Information

• European Hazard Symbols: X
• UN Number: 1993; UN2810
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 2; III
• Risk Statements: 10; 20/21-36-40
• Safety Statements: 16-24/25; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H331-H312-H319-H351-H227
• GHS Precautionary statements: P210; P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C8H7FO

DETAILS

Sigma Aldrich - 534765

Packaging
5 g in glass bottle