1-bromo-3-(2-bromoethyl)benzene

• ChemBase ID: 142438
• Molecular Formular: C8H8Br2
• Molecular Mass: 263.95712
• Monoisotopic Mass: 261.89927426
• SMILES: c1cc(cc(c1)Br)CCBr
• Canonical SMILES: BrCCc1cccc(c1)Br
• InChI: InChI=1S/C8H8Br2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6H,4-5H2
• InChIKey: ZDWCLHJHUMKCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(2-bromoethyl)benzene
• IUPAC Traditional name: 1-bromo-3-(2-bromoethyl)benzene
• Synonyms: 3-Bromo-1-(2-bromoethyl)benzene; 3-Bromophenethyl bromide; 3-溴-1-(2-溴乙基)苯; 3-溴苯乙基溴

Database IDs

• CAS Number: 40422-70-6
• MDL Number: MFCD07784359
• PubChem SID: 162236668; 24883992
• PubChem CID: 14361216

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.803397
• LogD (pH = 7.4): 3.803397
• Log P: 3.803397
• Molar Refractivity: 51.2862 cm^3
• Polarizability: 19.58095 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 77-78 °C/0.1 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.725 g/mL at 25 °C
• Refractive Index: n20/D 1.595

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-43-51/53
• Safety Statements: 36/37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H411
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: BrC6H4CH2CH2Br

DETAILS

Sigma Aldrich - 653802

Packaging
1, 10 g in glass bottle