1-bromo-4-(4-methylphenyl)benzene

• ChemBase ID: 52967
• Molecular Formular: C13H11Br
• Molecular Mass: 247.13044
• Monoisotopic Mass: 246.00441235
• SMILES: c1c(ccc(c1)c1ccc(cc1)C)Br
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)Br
• InChI: InChI=1S/C13H11Br/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12/h2-9H,1H3
• InChIKey: MYWLXURJCXISCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(4-methylphenyl)benzene; 1-(4-bromophenyl)-4-methylbenzene
• IUPAC Traditional name: 1-bromo-4-(4-methylphenyl)benzene; 1-(4-bromophenyl)-4-methylbenzene
• Synonyms: 4-Bromo-4'-methylbiphenyl; 4-Bromo-4'-methylbiphenyl; 4-溴-4'-甲基联苯

Database IDs

• CAS Number: 50670-49-0
• MDL Number: MFCD00466236
• PubChem SID: 162057730
• PubChem CID: 521291

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: 25.674852 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136°C

Safety Information

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

Product Information

• Purity: 95%; 97%