3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 78979
• Molecular Formular: C10H9BrO4
• Molecular Mass: 273.08006
• Monoisotopic Mass: 271.96842077
• SMILES: O=C(/C=C/c1cc(c(c(c1)Br)O)OC)O
• Canonical SMILES: COc1cc(/C=C/C(=O)O)cc(c1O)Br
• InChI: InChI=1S/C10H9BrO4/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,14H,1H3,(H,12,13)
• InChIKey: NGBVBJQUJJKRGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid; (2E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid; (2E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
• Synonyms: 3-Bromo-4-hydroxy-5-methoxycinnamic acid; 3-(3-bromo-4-hydroxy-5-methoxyphenyl)acrylic acid; (2E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)acrylic acid; 3-溴-4-羟基-5-甲氧基苯丙烯酸

Database IDs

• CAS Number: 6948-33-0
• MDL Number: MFCD00017334
• PubChem SID: 162043742
• PubChem CID: 735789

CALCULATED PROPERTIES

• Acid pKa: 3.103775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.076190576
• LogD (pH = 7.4): -1.0391383
• Log P: 2.4436023
• Molar Refractivity: 59.1268 cm^3
• Polarizability: 22.301668 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255-257°C
• Hydrophobicity(logP): 2.226

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%