1-(bromomethyl)-4-[4-(bromomethyl)phenyl]benzene

• ChemBase ID: 142774
• Molecular Formular: C14H12Br2
• Molecular Mass: 340.05308
• Monoisotopic Mass: 337.93057438
• SMILES: c1cc(ccc1CBr)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)c1ccc(cc1)CBr
• InChI: InChI=1S/C14H12Br2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H,9-10H2
• InChIKey: HMUGRILXVBKBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-[4-(bromomethyl)phenyl]benzene
• IUPAC Traditional name: 1-(bromomethyl)-4-[4-(bromomethyl)phenyl]benzene
• Synonyms: α,α′-Dibromo-p,p′-bitolyl; 4,4′-Bis(bromomethyl)biphenyl

Database IDs

• CAS Number: 20248-86-6
• MDL Number: MFCD00094419
• Beilstein Number: 2444585
• PubChem SID: 162237000
• PubChem CID: 621238

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.165946
• LogD (pH = 7.4): 5.165946
• Log P: 5.165946
• Molar Refractivity: 76.895 cm^3
• Polarizability: 30.170395 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 170-173 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 22-34-50/53
• Safety Statements: 26-36/37/39-45-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H410
• GHS Precautionary statements: P273-P501

Product Information

• Purity: ≥97.0% (HPLC)
• Linear Formula: BrCH2C6H4C6H4CH2Br

DETAILS

Sigma Aldrich - 725919

Packaging
1, 5 g in glass bottle