1-bromo-4-phenylbenzene

• ChemBase ID: 13664
• Molecular Formular: C12H9Br
• Molecular Mass: 233.10386
• Monoisotopic Mass: 231.98876229
• SMILES: Brc1ccc(cc1)c1ccccc1
• Canonical SMILES: Brc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C12H9Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
• InChIKey: PKJBWOWQJHHAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-phenylbenzene
• IUPAC Traditional name: 4-bromobiphenyl
• Synonyms: 1-bromo-4-phenylbenzene; 4-Bromobiphenyl; 4-Bromobiphenyl; 4-溴联苯

Database IDs

• CAS Number: 92-66-0
• EC Number: 202-176-6
• MDL Number: MFCD00000100
• Beilstein Number: 1907453
• PubChem SID: 24857009; 24862807; 24850103; 160976971
• PubChem CID: 7101

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: 23.911758 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-86 °C; 82-86 °C(lit.); 87-90 °C; 88-92°C; 89-90°C; 90-92°C; 91 - 92°C
• Boiling Point: 310 °C(lit.); 310°C; 310°C
• Flash Point: >100 °C; >212 °F; 143°C(289°F)
• Hydrophobicity(logP): 4.893

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DV1750100
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-37/38-41-50/53; 36/37/38
• Safety Statements: 26-37-60; 26-39-60-61
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H400; H315-H319-H335
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥90% (GC); ≥99.0% (GC); 95%; 97%; 98%; 98+%; 99%
• Grade: analytical standard, for environmental analysis; puriss.; technical
• Linear Formula: C6H5C6H4Br

DETAILS

MP Biomedicals - 05215338

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 281999

Packaging
10, 50 g in poly bottle

Sigma Aldrich - 16480

General description
may contain biphenyl and 4,4′-dibromobiphenyl
Packaging
25, 100 g in glass bottle