1-bromo-2-phenylbenzene

• ChemBase ID: 76917
• Molecular Formular: C12H9Br
• Molecular Mass: 233.10386
• Monoisotopic Mass: 231.98876229
• SMILES: Brc1ccccc1c1ccccc1
• Canonical SMILES: Brc1ccccc1c1ccccc1
• InChI: InChI=1S/C12H9Br/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
• InChIKey: KTADSLDAUJLZGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-phenylbenzene
• IUPAC Traditional name: O-bromobiphenyl
• Synonyms: 2-Bromobiphenyl; 2-Bromobiphenyl; 2-溴联苯基; 2-溴联苯

Database IDs

• CAS Number: 2052-07-5
• EC Number: 218-141-3
• MDL Number: MFCD00000065
• Beilstein Number: 1863156
• PubChem SID: 162041816; 24855193
• PubChem CID: 16329

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3892236
• LogD (pH = 7.4): 4.3892236
• Log P: 4.3892236
• Molar Refractivity: 58.817 cm^3
• Polarizability: 23.916405 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 0-2°C; 1.5-2 °C(lit.); 1.5-2°C
• Boiling Point: 297-298 °C(lit.); 297-298°C; 298°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.352; 1.352 g/mL at 25 °C(lit.); 1.376
• Refractive Index: 1.6290; n20/D 1.628(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 96%; 97%; 98%
• Linear Formula: C6H5C6H4Br

DETAILS

MP Biomedicals - 05209250

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 252247

Packaging
1, 5 g in glass bottle