1-benzyl-4-bromobenzene

• ChemBase ID: 9451
• Molecular Formular: C13H11Br
• Molecular Mass: 247.13044
• Monoisotopic Mass: 246.00441235
• SMILES: C(c1ccc(cc1)Br)c1ccccc1
• Canonical SMILES: Brc1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C13H11Br/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: NNEOYCMCJMLRSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-bromobenzene
• IUPAC Traditional name: 1-benzyl-4-bromobenzene
• Synonyms: 4-Bromodiphenylmethane; 1-Benzyl-4-bromobenzene

Database IDs

• CAS Number: 2116-36-1
• MDL Number: MFCD00053165
• PubChem SID: 160972758
• PubChem CID: 236000

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8337927
• LogD (pH = 7.4): 4.8337927
• Log P: 4.8337927
• Molar Refractivity: 63.418 cm^3
• Polarizability: 24.345129 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124°C/4mm
• Density: 1.34

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false