methyl 3-bromo-4-hydroxybenzoate

• ChemBase ID: 21829
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: C(=O)(c1cc(c(cc1)O)Br)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)Br)O
• InChI: InChI=1S/C8H7BrO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3
• InChIKey: RKUNSPWAQIUGEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-4-hydroxybenzoate
• IUPAC Traditional name: methyl 3-bromo-4-hydroxybenzoate
• Synonyms: Methyl 3-bromo-4-hydroxybenzoate; 3-Bromo-4-hydroxybenzoic acid methyl ester; Methyl 3-bromo-4-hydroxybenzoate; 3-溴-4-羟基苯甲酸甲酯

Database IDs

• CAS Number: 29415-97-2
• MDL Number: MFCD06203850
• PubChem SID: 160985136
• PubChem CID: 4778958

CALCULATED PROPERTIES

• Acid pKa: 7.1568484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4325182
• LogD (pH = 7.4): 2.0084002
• Log P: 2.44191
• Molar Refractivity: 47.687 cm^3
• Polarizability: 18.328781 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C; 108-110°C
• Hydrophobicity(logP): 2.671

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%