4-(bromomethyl)-1,2-dichlorobenzene

• ChemBase ID: 78958
• Molecular Formular: C7H5BrCl2
• Molecular Mass: 239.9246
• Monoisotopic Mass: 237.89516752
• SMILES: Clc1c(ccc(c1)CBr)Cl
• Canonical SMILES: BrCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H5BrCl2/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,4H2
• InChIKey: XLWSBDFQAJXCQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1,2-dichlorobenzene
• IUPAC Traditional name: 4-(bromomethyl)-1,2-dichlorobenzene
• Synonyms: 4-(Bromomethyl)-1,2-dichlorobenzene; alpha-Bromo-3,4-dichlorotoluene; 3,4-Dichlorobenzyl bromide 97%; 3,4-Dichlorobenzyl bromide; 3,4-Dichlorobenzyl bromide; α-Bromo-3,4-dichlorotoluene; 1-Bromomethyl-3,4-dichlorobenzene; α-溴-3,4-二氯甲苯; 1-溴甲基-3,4-二氯苯; 4-(溴甲基)-1,2-二氯苯; 3,4-二氯溴苄; 3,4-二氯苄基溴

Database IDs

• CAS Number: 18880-04-1
• MDL Number: MFCD00041363
• Beilstein Number: 742579
• PubChem SID: 24885671; 162043721
• PubChem CID: 639726

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9540725
• LogD (pH = 7.4): 3.9540725
• Log P: 3.9540725
• Molar Refractivity: 48.518 cm^3
• Polarizability: 18.784086 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-120°C/1mm; 116-119°C/1mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.65; 1.650; 1.650 g/mL at 25 °C
• Refractive Index: 1.6065; n20/D 1.607

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Store under Argon; Light Sensitive
• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 2922; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 22-34; 34
• Safety Statements: 26-36/37/39-45; 26-36/37/39-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H413; 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 2922 8/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H5BrCl2

DETAILS

Sigma Aldrich - 681997

Packaging
1 g in glass bottle