methyl 3-chloro-2,6-dihydroxybenzoate

• ChemBase ID: 83370
• Molecular Formular: C8H7ClO4
• Molecular Mass: 202.59178
• Monoisotopic Mass: 202.00328638
• SMILES: O=C(c1c(c(ccc1O)Cl)O)OC
• Canonical SMILES: COC(=O)c1c(O)ccc(c1O)Cl
• InChI: InChI=1S/C8H7ClO4/c1-13-8(12)6-5(10)3-2-4(9)7(6)11/h2-3,10-11H,1H3
• InChIKey: TYPINQGMXRRQGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-2,6-dihydroxybenzoate
• IUPAC Traditional name: methyl 3-chloro-2,6-dihydroxybenzoate
• Synonyms: methyl 3-chloro-2,6-dihydroxybenzoate

Database IDs

• MDL Number: MFCD00100286
• PubChem SID: 162070488
• PubChem CID: 2780184

CALCULATED PROPERTIES

• Acid pKa: 8.321073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2729876
• LogD (pH = 7.4): 3.2248192
• Log P: 3.2736368
• Molar Refractivity: 46.8499 cm^3
• Polarizability: 17.992458 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true