(2E)-3-(2-bromo-4-methylphenyl)prop-2-enoic acid

• ChemBase ID: 240253
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: C(=C\C(=O)O)/c1c(cc(cc1)C)Br
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1Br)C
• InChI: InChI=1S/C10H9BrO2/c1-7-2-3-8(9(11)6-7)4-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-4+
• InChIKey: RAVBNEMTZQOKCD-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-bromo-4-methylphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-bromo-4-methylphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(2-bromo-4-methylphenyl)acrylic acid

Database IDs

• MDL Number: MFCD06205487
• PubChem SID: 164296163
• PubChem CID: 2517834

CALCULATED PROPERTIES

• Acid pKa: 3.401205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3318387
• LogD (pH = 7.4): 0.01564951
• Log P: 3.4182603
• Molar Refractivity: 55.7239 cm^3
• Polarizability: 20.77985 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.601

Product Information

• Purity: 95%