methyl 3-chloro-5-hydroxybenzoate

• ChemBase ID: 798086
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: c1(C(=O)OC)cc(cc(c1)O)Cl
• Canonical SMILES: COC(=O)c1cc(O)cc(c1)Cl
• InChI: InChI=1S/C8H7ClO3/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,10H,1H3
• InChIKey: AUILWNSXFXPDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-5-hydroxybenzoate
• IUPAC Traditional name: methyl 3-chloro-5-hydroxybenzoate
• Synonyms: 3-Chloro-5-hydroxy-benzoic acid methyl ester

Database IDs

• CAS Number: 98406-04-3

CALCULATED PROPERTIES

• Acid pKa: 8.4030285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2766633
• LogD (pH = 7.4): 2.236392
• Log P: 2.2772021
• Molar Refractivity: 44.869 cm^3
• Polarizability: 17.303432 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%