1-chloro-3-ethenylbenzene

• ChemBase ID: 52353
• Molecular Formular: C8H7Cl
• Molecular Mass: 138.59418
• Monoisotopic Mass: 138.0236279
• SMILES: C=Cc1cc(ccc1)Cl
• Canonical SMILES: C=Cc1cccc(c1)Cl
• InChI: InChI=1S/C8H7Cl/c1-2-7-4-3-5-8(9)6-7/h2-6H,1H2
• InChIKey: BOVQCIDBZXNFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-ethenylbenzene
• IUPAC Traditional name: M-chlorostyrene
• Synonyms: 3-Chlorostyrene; 1-Chloro-3-vinylbenzene; 1-Chloro-3-ethenylbenzene; 3-Chlorostyrene; m-Chlorostyrene; 3-氯苯乙烯; 3-氯苯乙烯 98%

Database IDs

• CAS Number: 2039-85-2; 2039-85-6
• EC Number: 218-024-7
• MDL Number: MFCD00000598
• Beilstein Number: 2038489
• PubChem SID: 162057116; 24892930
• PubChem CID: 14905

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: 15.712588 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 188-189°C; 188-189°C; 62-63°C/6mm
• Flash Point: 145.4 °F; 63 °C; 67°C; 67°C(153°F)
• Density: 1.09; 1.09 g/mL at 25 °C(lit.); 1.090
• Refractive Index: 1.5620; n20/D 1.562(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22; 36/37/38
• Safety Statements: 23-26-37; 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332; H315-H319-H335-H227
• GHS Precautionary statements: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%; 98%, stab. with 0.1% 4-tert-butylcatechol; 99%
• Contains: 0.1% 3,5-di-tert-butylcatechol as stabilizer
• Linear Formula: H2C=CHC6H4Cl

DETAILS

MP Biomedicals - 05205820

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR0030

Stabilised with 0.1% 4-tert-Butylcatechol

Sigma Aldrich - C71009

Packaging
1 g in glass bottle