2-(4-chlorophenyl)oxirane

• ChemBase ID: 144640
• Molecular Formular: C8H7ClO
• Molecular Mass: 154.59358
• Monoisotopic Mass: 154.01854252
• SMILES: c1cc(ccc1C1CO1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1OC1
• InChI: InChI=1S/C8H7ClO/c9-7-3-1-6(2-4-7)8-5-10-8/h1-4,8H,5H2
• InChIKey: IBWLXNDOMYKTAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)oxirane
• IUPAC Traditional name: 2-(4-chlorophenyl)oxirane
• Synonyms: 4-Chlorostyrene oxide; 2-(4-Chlorophenyl)oxirane; (±)-4-Chlorostyrene oxide; 2-(4-Chlorophenyl)oxirane; (R)-4-Chlorostyrene Oxide; (R)-(-)-1-Chloro-4-(epoxyethyl)benzene; (2R)-2-(4-Chlorophenyl)oxirane; (R)-2-(4-Chlorophenyl)oxirane; 2-(4-chlorophenyl)oxirane; 4-氯苯乙烯氧化物; 2-(对-氯苯基)环氧乙烷; (+/-)-4-氯苯乙烯氧化物

Database IDs

• CAS Number: 2788-86-5; 21019-51-2
• MDL Number: MFCD00956179
• PubChem SID: 162238852; 24878056
• PubChem CID: 197010

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3413093
• LogD (pH = 7.4): 2.3413093
• Log P: 2.3413093
• Molar Refractivity: 40.1311 cm^3
• Polarizability: 15.833892 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 230°C
• Flash Point: >100°C(212°F); 20 °C; 68 °F
• Density: 1.283; 1.283 g/mL at 25 °C(lit.)
• Refractive Index: 1.5520; n20/D 1.5520(lit.)
• Hydrophobicity(logP): 1.999

Safety Information

• RTECS: CZ0527000
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38-43; 36/38
• Safety Statements: 16-26-36/37; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H317-H319-H335; H315-H319
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338; P280G-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 1993 3/PG 2

Product Information

• Purity: 95%; 96%; 98%
• Empirical Formula (Hill Notation): C8H7ClO

DETAILS

Sigma Aldrich - 534757

Packaging
5 g in glass bottle