1,3-dibromo-5-(4-bromophenyl)benzene

• ChemBase ID: 142775
• Molecular Formular: C12H7Br3
• Molecular Mass: 390.89598
• Monoisotopic Mass: 387.80978622
• SMILES: c1cc(ccc1c1cc(cc(c1)Br)Br)Br
• Canonical SMILES: Brc1ccc(cc1)c1cc(Br)cc(c1)Br
• InChI: InChI=1S/C12H7Br3/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-7H
• InChIKey: PMLLBFUHDNYTAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-5-(4-bromophenyl)benzene
• IUPAC Traditional name: 1,3-dibromo-5-(4-bromophenyl)benzene
• Synonyms: 3,4′,5-Tribromobiphenyl; 3,4′,5-三溴联苯

Database IDs

• CAS Number: 72416-87-6
• MDL Number: MFCD15143660
• PubChem SID: 162237001
• PubChem CID: 155722

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.926729
• LogD (pH = 7.4): 5.926729
• Log P: 5.926729
• Molar Refractivity: 74.0626 cm^3
• Polarizability: 29.715946 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 87-97 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 37/38-41-50/53
• Safety Statements: 26-39-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335-H410
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P501
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H7Br3

DETAILS

Sigma Aldrich - 716464

Packaging
1 g in glass bottle