1,4-bis(4-bromophenyl)benzene

• ChemBase ID: 136174
• Molecular Formular: C18H12Br2
• Molecular Mass: 388.09588
• Monoisotopic Mass: 385.93057438
• SMILES: c1cc(ccc1c1ccc(cc1)Br)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)Br
• InChI: InChI=1S/C18H12Br2/c19-17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(20)12-8-16/h1-12H
• InChIKey: VAIPJQIPFPRJKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(4-bromophenyl)benzene
• IUPAC Traditional name: 1,4-bis(4-bromophenyl)benzene
• Synonyms: 4,4′′-Dibromo-1,1′:4′,1′′-terphenyl; 4,4′′-Dibromo-p-terphenyl; 4,4′′-二溴-1,1′:4′,1′′-三联苯; 4,4′′-二溴-对三联苯

Database IDs

• CAS Number: 17788-94-2
• MDL Number: MFCD00272889
• PubChem SID: 162230445
• PubChem CID: 12455998

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.805202
• LogD (pH = 7.4): 6.805202
• Log P: 6.805202
• Molar Refractivity: 91.576 cm^3
• Polarizability: 37.517586 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 307-313 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3152
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 2
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3152 9/PG 2

Product Information

• Empirical Formula (Hill Notation): C18H12Br2

DETAILS

Sigma Aldrich - 705411

Packaging
1, 5 g in glass bottle