methyl 3-bromo-5-hydroxybenzoate

• ChemBase ID: 246273
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: c1(C(=O)OC)cc(cc(c1)O)Br
• Canonical SMILES: COC(=O)c1cc(O)cc(c1)Br
• InChI: InChI=1S/C8H7BrO3/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,10H,1H3
• InChIKey: KRTBWIIGEJIUSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-5-hydroxybenzoate
• IUPAC Traditional name: methyl 3-bromo-5-hydroxybenzoate
• Synonyms: methyl 3-bromo-5-hydroxybenzoate; 3-Bromo-5-hydroxybenzoic acid methyl ester; Methyl 3-bromo-5-hydroxybenzoate; 3-溴-5-羟基苯甲酸甲酯

Database IDs

• CAS Number: 192810-12-1
• MDL Number: MFCD10566800
• PubChem SID: 164302183
• PubChem CID: 53216607

CALCULATED PROPERTIES

• Acid pKa: 8.480773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4414597
• LogD (pH = 7.4): 2.4075248
• Log P: 2.44191
• Molar Refractivity: 47.687 cm^3
• Polarizability: 18.322649 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C; 130-135°C
• Hydrophobicity(logP): 2.951

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: P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%