1-bromo-3-phenylbenzene

• ChemBase ID: 65049
• Molecular Formular: C12H9Br
• Molecular Mass: 233.10386
• Monoisotopic Mass: 231.98876229
• SMILES: c1cccc(c1)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C12H9Br/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
• InChIKey: USYQKCQEVBFJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-phenylbenzene
• IUPAC Traditional name: 3-bromobiphenyl
• Synonyms: 3-Bromobiphenyl; 3-Bromobiphenyl; 3-BroMo-1,1'-biphenyl; 3-溴联苯

Database IDs

• CAS Number: 2113-57-7
• EC Number: 218-304-9
• MDL Number: MFCD00000082
• Beilstein Number: 2043191
• PubChem SID: 24855417; 162030788
• PubChem CID: 16449

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: 23.912537 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-104 °C/0.2 mmHg(lit.); 301°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.397; 1.398 g/mL at 25 °C(lit.)
• Refractive Index: 1.6410; n20/D 1.639(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: DV1750000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: C6H5C6H4Br

DETAILS

Sigma Aldrich - 255386

Packaging
1, 5 g in glass bottle