2-(bromomethyl)-1,4-dichlorobenzene

• ChemBase ID: 144669
• Molecular Formular: C7H5BrCl2
• Molecular Mass: 239.9246
• Monoisotopic Mass: 237.89516752
• SMILES: c1cc(c(cc1Cl)CBr)Cl
• Canonical SMILES: BrCc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C7H5BrCl2/c8-4-5-3-6(9)1-2-7(5)10/h1-3H,4H2
• InChIKey: UUVDOPTUDWJHFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1,4-dichlorobenzene
• IUPAC Traditional name: 2-(bromomethyl)-1,4-dichlorobenzene
• Synonyms: 2,5-Dichlorobenzyl bromide; alpha-Bromo-2,5-dichlorotoluene; 2,5-Dichlorobenzyl bromide; 2-(BroMoMethyl)-1,4-dichlorobenzene; 2,5-二氯溴苄; 2,5-二氯苄基溴

Database IDs

• CAS Number: 85482-13-9
• MDL Number: MFCD00236034
• Beilstein Number: 637803
• PubChem SID: 162238881; 24878951
• PubChem CID: 3495744

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: 18.757156 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42 °C(lit.); 39-43°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 22-26-36/37/39-45; 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: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: Cl2C6H3CH2Br

DETAILS

Sigma Aldrich - 548987

Packaging
5, 25 g in glass bottle