2-chloro-6-methoxybenzoic acid

• ChemBase ID: 50300
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: c1(C(=O)O)c(Cl)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)O)Cl
• InChI: InChI=1S/C8H7ClO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: JUOHBAJZQDTICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxybenzoic acid
• IUPAC Traditional name: 2-chloro-6-methoxybenzoic acid
• Synonyms: 2-Chloro-6-methoxybenzoic acid

Database IDs

• CAS Number: 3260-89-7
• MDL Number: MFCD00127702
• PubChem SID: 162055063
• PubChem CID: 76750

CALCULATED PROPERTIES

• Acid pKa: 2.7233362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62952924
• LogD (pH = 7.4): -1.4223826
• Log P: 2.077202
• Molar Refractivity: 44.5822 cm^3
• Polarizability: 17.15263 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.746

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%