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

• ChemBase ID: 91339
• Molecular Formular: C10H9BrO3
• Molecular Mass: 257.08066
• Monoisotopic Mass: 255.97350615
• SMILES: O(c1c(cc(cc1)Br)/C=C/C(=O)O)C
• Canonical SMILES: COc1ccc(cc1/C=C/C(=O)O)Br
• InChI: InChI=1S/C10H9BrO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3,(H,12,13)
• InChIKey: QABZTGNRWBRJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid; (2E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid; (2E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid
• Synonyms: 5-Bromo-2-methoxycinnamic acid 97%; 5-Bromo-2-methoxycinnamic acid; 3-(5-Bromo-2-methoxyphenyl)acrylic acid; 5-溴-2-甲氧基肉桂酸

Database IDs

• CAS Number: 40803-53-0
• MDL Number: MFCD00017596
• Beilstein Number: 3265594
• PubChem SID: 162078043
• PubChem CID: 676162

CALCULATED PROPERTIES

• Acid pKa: 3.128972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40344855
• LogD (pH = 7.4): -0.70995665
• Log P: 2.7471676
• Molar Refractivity: 57.1459 cm^3
• Polarizability: 21.600275 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-226°C; 224-227°C

Safety Information

• Storage Warning: Irritant
• 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+%; 98%