4-bromo-2-methyl-1-phenylbenzene

• ChemBase ID: 302515
• Molecular Formular: C13H11Br
• Molecular Mass: 247.13044
• Monoisotopic Mass: 246.00441235
• SMILES: Cc1cc(ccc1c1ccccc1)Br
• Canonical SMILES: Brc1ccc(c(c1)C)c1ccccc1
• InChI: InChI=1S/C13H11Br/c1-10-9-12(14)7-8-13(10)11-5-3-2-4-6-11/h2-9H,1H3
• InChIKey: ZBNARPVMXYNXQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methyl-1-phenylbenzene
• IUPAC Traditional name: 4-bromo-2-methyl-1-phenylbenzene
• Synonyms: 4-Bromo-2-methylbiphenyl; 4-溴-2-甲基联苯

Database IDs

• CAS Number: 5002-26-6
• EC Number: 000-000-0
• MDL Number: MFCD03093069
• Beilstein Number: 1908937

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.902645
• LogD (pH = 7.4): 4.902645
• Log P: 4.902645
• Molar Refractivity: 63.8582 cm^3
• Polarizability: 25.675747 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113-114°C/0.7mm
• Refractive Index: 1.6210

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%