1,3-dibromo-5-(3,5-dibromophenyl)benzene

• ChemBase ID: 143174
• Molecular Formular: C12H6Br4
• Molecular Mass: 469.79204
• Monoisotopic Mass: 465.72029819
• SMILES: c1c(cc(cc1Br)Br)c1cc(cc(c1)Br)Br
• Canonical SMILES: Brc1cc(cc(c1)Br)c1cc(Br)cc(c1)Br
• InChI: InChI=1S/C12H6Br4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H
• InChIKey: FXJXZYWFJAXIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-5-(3,5-dibromophenyl)benzene
• IUPAC Traditional name: 1,3-dibromo-5-(3,5-dibromophenyl)benzene
• Synonyms: 3,3′,5,5′-Tetrabromo-1,1′-biphenyl; 3,3′,5,5′-四溴-1,1′-联苯

Database IDs

• CAS Number: 16400-50-3
• MDL Number: MFCD00152828
• PubChem SID: 162237395
• PubChem CID: 635340

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.695482
• LogD (pH = 7.4): 6.695482
• Log P: 6.695482
• Molar Refractivity: 81.6854 cm^3
• Polarizability: 32.818512 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 185-190 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C12H6Br4

DETAILS

Sigma Aldrich - 717711

Packaging
1 g in glass bottle