1-(1-bromoethenyl)-4-chlorobenzene

• ChemBase ID: 140034
• Molecular Formular: C8H6BrCl
• Molecular Mass: 217.49024
• Monoisotopic Mass: 215.93413987
• SMILES: C=C(c1ccc(cc1)Cl)Br
• Canonical SMILES: BrC(=C)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H6BrCl/c1-6(9)7-2-4-8(10)5-3-7/h2-5H,1H2
• InChIKey: ZVDIEXFKTMIHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-bromoethenyl)-4-chlorobenzene
• IUPAC Traditional name: 1-(1-bromoethenyl)-4-chlorobenzene
• Synonyms: 1-(1-Bromovinyl)-4-chlorobenzene; 1-(1-溴乙烯基)-4-氯苯

Database IDs

• CAS Number: 89619-10-3
• MDL Number: MFCD09038434
• PubChem SID: 24885261; 162234279
• PubChem CID: 16218293

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6327636
• LogD (pH = 7.4): 3.6327636
• Log P: 3.6327636
• Molar Refractivity: 48.0833 cm^3
• Polarizability: 18.414145 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.539 g/mL at 25 °C
• Refractive Index: n20/D 1.605

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-37/38-41-51/53
• Safety Statements: 26-36/37/39-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H411
• GHS Precautionary statements: P261-P273-P280-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 3082 9/PG 3

Product Information

• Purity: 90%
• Impurities: 2-Boromo-1-(4-chlorophenyl)ethanone
• Empirical Formula (Hill Notation): C8H6BrCl

DETAILS

Sigma Aldrich - 675113

Packaging
1, 5 g in glass bottle