1-chloro-2-ethenylbenzene

• ChemBase ID: 73323
• Molecular Formular: C8H7Cl
• Molecular Mass: 138.59418
• Monoisotopic Mass: 138.0236279
• SMILES: Clc1c(cccc1)C=C
• Canonical SMILES: C=Cc1ccccc1Cl
• InChI: InChI=1S/C8H7Cl/c1-2-7-5-3-4-6-8(7)9/h2-6H,1H2
• InChIKey: ISRGONDNXBCDBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-ethenylbenzene
• IUPAC Traditional name: O-chlorostyrene
• Synonyms: 2-Chlorostyrene; 2-Chlorostyrene; 2-Chloro-2-ethenylbenzene; o-Chlorostyrene; 1-Chloro-2-vinylbenzene; 1-Chloro-2-ethenylbenzene; 2-Chlorostyrene; 1-chloro-2-ethenylbenzene; 1-Chloro-2-vinylbenzene; 2-氯苯乙烯

Database IDs

• CAS Number: 2039-87-4
• EC Number: 218-026-8
• MDL Number: MFCD00000567
• Beilstein Number: 2038863
• PubChem SID: 24849885; 162038243
• PubChem CID: 14906
• Chemspider ID: 14205
• Wikipedia Title: 2-Chlorostyrene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3139925
• LogD (pH = 7.4): 3.3139925
• Log P: 3.3139925
• Molar Refractivity: 40.5491 cm^3
• Polarizability: 15.717733 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless liquid
• Melting Point: -63°C; -63.1°C; -63°C
• Boiling Point: 189°C; 189°C; 58-60 °C/7 mmHg(lit.); 58-60°C/7mm
• Flash Point: 138.2 °F; 58°C; 59 °C; 60.4 °C; 65°C(149°F)
• Density: 1.08 g/mL at 25 °C(lit.); 1.080; 1.088 g/cm^3; 1.091
• Refractive Index: 1.5648; 1.5650; n20/D 1.565(lit.)
• Hydrophobicity(logP): 3.579

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive/Keep Cold
• RTECS: WL4160000
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38; 45-20/22
• Safety Statements: 26-37-60; 53-23-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H332-H350; H315-H319-H335-H227
• GHS Precautionary statements: P201-P308 + P313; P261-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 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; 98%, stab. with 0.1% 4-tert-butylcatechol
• Contains: 0.1% hydroquinone as stabilizer
• Linear Formula: H2C=CHC6H4Cl

DETAILS

Apollo Scientific Ltd - OR0031

Stabilised with 0.1% 4-tert-butylcatechol

Sigma Aldrich - 160679

Packaging
5, 25 g in glass bottle