methyl 3-chloro-4-hydroxybenzoate

• ChemBase ID: 86120
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: O=C(c1cc(c(cc1)O)Cl)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C8H7ClO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3
• InChIKey: ZSBIMTDWIGWJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-4-hydroxybenzoate
• IUPAC Traditional name: methyl 3-chloro-4-hydroxybenzoate
• Synonyms: Methyl 3-chloro-4-hydroxybenzoate; 3-Chloro-4-hydroxybenzoic acid methyl ester; Methyl 3-chloro-4-hydroxybenzoate; 3-氯-4-羟基苯甲酸甲酯

Database IDs

• CAS Number: 3964-57-6
• EC Number: 223-573-0
• MDL Number: MFCD00016418
• Beilstein Number: 2641291
• PubChem SID: 162073236
• PubChem CID: 77580

CALCULATED PROPERTIES

• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.009103
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.264065
• LogD (pH = 7.4): 1.7466111
• Log P: 2.2772021
• Molar Refractivity: 44.869 cm^3
• Polarizability: 17.31882 Å^3

PROPERTIES

Physical Property

• Melting Point: 104-109°C

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: 98%