1-bromo-2-(bromomethyl)benzene

• ChemBase ID: 88936
• Molecular Formular: C7H6Br2
• Molecular Mass: 249.93054
• Monoisotopic Mass: 247.88362419
• SMILES: BrCc1c(cccc1)Br
• Canonical SMILES: BrCc1ccccc1Br
• InChI: InChI=1S/C7H6Br2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
• InChIKey: LZSYGJNFCREHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(bromomethyl)benzene
• IUPAC Traditional name: 1-bromo-2-(bromomethyl)benzene
• Synonyms: alpha,2-Dibromotoluene; 1-Bromo-2-(bromomethyl)benzene; 2-Bromobenzyl bromide; α,2-Dibromotoluene; 2-Bromobenzyl bromide; α,2-二溴甲苯; 2-溴溴苄; 2-溴苄溴

Database IDs

• CAS Number: 3433-80-5
• EC Number: 222-334-8
• MDL Number: MFCD00000173
• Beilstein Number: 971015
• PubChem SID: 24850083; 24851250; 162075828
• PubChem CID: 76965

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5147357
• LogD (pH = 7.4): 3.5147357
• Log P: 3.5147357
• Molar Refractivity: 46.5312 cm^3
• Polarizability: 17.864084 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-32 °C(lit.); 29-32°C; 29-32°C
• Boiling Point: 127-129°C/19mm; 129 °C/19 mmHg(lit.); 129°C/19mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Refractive Index: 1.6190; n20/D 1.619(lit.)

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 34; 34-37
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-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 3

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: purum
• Linear Formula: BrC6H4CH2Br

DETAILS

Sigma Aldrich - 187070

Packaging
25, 100 g in glass bottle