1,3-dibromo-5-(bromomethyl)benzene

• ChemBase ID: 15930
• Molecular Formular: C7H5Br3
• Molecular Mass: 328.8266
• Monoisotopic Mass: 325.79413616
• SMILES: c1(cc(cc(c1)CBr)Br)Br
• Canonical SMILES: BrCc1cc(Br)cc(c1)Br
• InChI: InChI=1S/C7H5Br3/c8-4-5-1-6(9)3-7(10)2-5/h1-3H,4H2
• InChIKey: PWTFRUXTAFBWBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-5-(bromomethyl)benzene
• IUPAC Traditional name: 1,3-dibromo-5-(bromomethyl)benzene
• Synonyms: 3,5-Dibromobenzyl bromide; alpha,3,5-Tribromotoluene; 3,5-Dibromobenzyl bromide; 1,3-dibromo-5-(bromomethyl)benzene; 3,5-二溴苄基溴

Database IDs

• CAS Number: 56908-88-4
• EC Number: 000-000-0
• MDL Number: MFCD00052415
• Beilstein Number: 3237827
• PubChem SID: 160979237
• PubChem CID: 143427

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2834883
• LogD (pH = 7.4): 4.2834883
• Log P: 4.2834883
• Molar Refractivity: 54.154 cm^3
• Polarizability: 21.038319 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-95°C; 93-95°C

Safety Information

• Storage Warning: LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1759
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 99%