(dibromomethyl)benzene

• ChemBase ID: 139992
• Molecular Formular: C7H6Br2
• Molecular Mass: 249.93054
• Monoisotopic Mass: 247.88362419
• SMILES: c1ccc(cc1)C(Br)Br
• Canonical SMILES: BrC(c1ccccc1)Br
• InChI: InChI=1S/C7H6Br2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H
• InChIKey: VCJZTATVUDMNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dibromomethyl)benzene
• IUPAC Traditional name: (dibromomethyl)benzene
• Synonyms: Benzal bromide; α,α-Dibromotoluene; (Dibromomethyl)benzene; 亚苄基二溴; α,α-二溴甲苯

Database IDs

• CAS Number: 618-31-5
• EC Number: 210-543-7
• MDL Number: MFCD00000130
• Beilstein Number: 1906098
• PubChem SID: 162234237; 24846321; 24847575
• PubChem CID: 69249

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8110867
• LogD (pH = 7.4): 2.8110867
• Log P: 2.8110867
• Molar Refractivity: 46.6122 cm^3
• Polarizability: 17.792997 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 156 °C/23 mmHg(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 1.51 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.614; n20/D 1.614(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2927
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-34
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P310; P261-P280-P305 + P351 + P338-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 2927 6.1/PG 2

Product Information

• Purity: ≥97.0% (GC); 95+%; 97%
• Grade: purum
• Linear Formula: C6H5CHBr2

DETAILS

Sigma Aldrich - 123560

Packaging
100 g in glass bottle