(2E)-3-(5-bromo-2-hydroxyphenyl)prop-2-enoic acid

• ChemBase ID: 279854
• Molecular Formular: C9H7BrO3
• Molecular Mass: 243.05408
• Monoisotopic Mass: 241.95785608
• SMILES: C(=C\C(=O)O)/c1c(ccc(c1)Br)O
• Canonical SMILES: Oc1ccc(cc1/C=C/C(=O)O)Br
• InChI: InChI=1S/C9H7BrO3/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,11H,(H,12,13)/b4-1+
• InChIKey: UMKKBQOEMLWVAQ-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-bromo-2-hydroxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(5-bromo-2-hydroxyphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(5-bromo-2-hydroxyphenyl)acrylic acid

Database IDs

• MDL Number: MFCD03411018
• PubChem SID: 164335764
• PubChem CID: 12840860

CALCULATED PROPERTIES

• Acid pKa: 2.991998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13124892
• LogD (pH = 7.4): -0.8869181
• Log P: 2.6012735
• Molar Refractivity: 52.6636 cm^3
• Polarizability: 19.7305 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.732

Product Information

• Purity: 95%