5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol

• ChemBase ID: 59355
• Molecular Formular: C14H11BrO2
• Molecular Mass: 291.13994
• Monoisotopic Mass: 289.99424159
• SMILES: c1c(cc(cc1O)/C=C/c1ccc(cc1)Br)O
• Canonical SMILES: Brc1ccc(cc1)/C=C/c1cc(O)cc(c1)O
• InChI: InChI=1S/C14H11BrO2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,16-17H/b2-1+
• InChIKey: NCJVLKFAQIWASE-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol
• IUPAC Traditional name: 5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol
• Synonyms: 5-[(E)-2-(4-Bromophenyl)vinyl]benzene-1,3-diol

Database IDs

• CAS Number: 1224713-90-9
• MDL Number: MFCD00238583
• PubChem SID: 162064118
• PubChem CID: 18475115

CALCULATED PROPERTIES

• Acid pKa: 9.1573515
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4746137
• LogD (pH = 7.4): 4.4672236
• Log P: 4.474709
• Molar Refractivity: 73.0974 cm^3
• Polarizability: 27.425924 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false