1-bromo-4-[(E)-2-(4-bromophenyl)ethenyl]benzene

• ChemBase ID: 142508
• Molecular Formular: C14H10Br2
• Molecular Mass: 338.0372
• Monoisotopic Mass: 335.91492432
• SMILES: c1cc(ccc1/C=C/c1ccc(cc1)Br)Br
• Canonical SMILES: Brc1ccc(cc1)/C=C/c1ccc(cc1)Br
• InChI: InChI=1S/C14H10Br2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10H/b2-1+
• InChIKey: JEHMPNUQSJNJDL-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-[(E)-2-(4-bromophenyl)ethenyl]benzene
• IUPAC Traditional name: 1-bromo-4-[(E)-2-(4-bromophenyl)ethenyl]benzene
• Synonyms: trans-4,4′-Dibromostilbene; 反-4,4′-二溴二苯乙烯

Database IDs

• CAS Number: 18869-30-2
• MDL Number: MFCD00448009
• PubChem SID: 162236737
• PubChem CID: 7020566

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.850592
• LogD (pH = 7.4): 5.850592
• Log P: 5.850592
• Molar Refractivity: 76.7584 cm^3
• Polarizability: 28.988752 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 209-214 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-38-41-51
• Safety Statements: 53-26-39-61
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H413
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C14H10Br2

DETAILS

Sigma Aldrich - 705721

Packaging
1 g in glass bottle