4-chloro-3-methoxybenzoic acid

• ChemBase ID: 180276
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: C(=O)(c1cc(c(cc1)Cl)OC)O
• Canonical SMILES: COc1cc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C8H7ClO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)
• InChIKey: OXUUNDMDOOXPKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methoxybenzoic acid
• IUPAC Traditional name: 4-chloro-3-methoxybenzoic acid
• Synonyms: 4-chloro-3-methoxy benzoic acid; 4-chloro-3-methoxybenzoic acid; 4-Chloro-3-methoxy-benzoic acid

Database IDs

• CAS Number: 85740-98-3
• MDL Number: MFCD00269640
• PubChem SID: 164236186
• PubChem CID: 2063378

CALCULATED PROPERTIES

• Acid pKa: 3.8753355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4477253
• LogD (pH = 7.4): -1.148957
• Log P: 2.077202
• Molar Refractivity: 44.5822 cm^3
• Polarizability: 17.152512 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.546

Product Information

• Purity: 95%; 95+%; 97%