1-bromo-4-(2-bromoethyl)benzene

• ChemBase ID: 144486
• Molecular Formular: C8H8Br2
• Molecular Mass: 263.95712
• Monoisotopic Mass: 261.89927426
• SMILES: c1cc(ccc1CCBr)Br
• Canonical SMILES: BrCCc1ccc(cc1)Br
• InChI: InChI=1S/C8H8Br2/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5-6H2
• InChIKey: APTDRDYSJZQPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(2-bromoethyl)benzene
• IUPAC Traditional name: 1-bromo-4-(2-bromoethyl)benzene
• Synonyms: 1-Bromo-4-(2-bromoethyl)benzene; 4-Bromo-1-(2-bromoethyl)benzene; 4-Bromophenethyl bromide; 1-溴-4-(2-溴乙基)苯; 4-溴-1-(2-溴乙基)苯; 4-溴苯乙基溴

Database IDs

• CAS Number: 1746-28-7
• MDL Number: MFCD00045052
• PubChem SID: 24883681; 162238700
• PubChem CID: 11010825

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: 19.580832 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-98.5 °C/1 mmHg(lit.)
• Density: 1.7272 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5954(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H411
• GHS Precautionary statements: P273-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: 96%
• Linear Formula: BrC6H4CH2CH2Br

DETAILS

Sigma Aldrich - 651982

Packaging
1, 10 g in glass bottle