1-(bromomethyl)-3-chlorobenzene

• ChemBase ID: 89456
• Molecular Formular: C7H6BrCl
• Molecular Mass: 205.47954
• Monoisotopic Mass: 203.93413987
• SMILES: BrCc1cc(ccc1)Cl
• Canonical SMILES: BrCc1cccc(c1)Cl
• InChI: InChI=1S/C7H6BrCl/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
• InChIKey: LZIYAIRGDHSVED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-chlorobenzene
• IUPAC Traditional name: 1-(bromomethyl)-3-chlorobenzene
• Synonyms: 3-Chlorobenzyl bromide 97%; α-Bromo-3-chlorotoluene; 3-Chlorobenzyl bromide; 1-(Bromomethyl)-3-chlorobenzene; 3-Chlorobenzyl bromide; alpha-Bromo-3-chlorotoluene; α-溴-3-氯甲苯; 3-氯苄溴

Database IDs

• CAS Number: 766-80-3
• EC Number: 212-171-0
• MDL Number: MFCD00000597
• Beilstein Number: 636504
• PubChem SID: 24848293; 162076336
• PubChem CID: 69838

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3500278
• LogD (pH = 7.4): 3.3500278
• Log P: 3.3500278
• Molar Refractivity: 43.7132 cm^3
• Polarizability: 16.775448 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-110°C; 108-110°C/10mm; 109-110 °C/12 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.565 g/mL at 25 °C(lit.); 1.567; 1.569
• Refractive Index: 1.5890; n20/D 1.588(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: ClC6H4CH2Br

DETAILS

Sigma Aldrich - 136727

Packaging
10, 50 g in glass bottle