2-chloro-6-ethoxybenzoic acid

• ChemBase ID: 50355
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: c1(C(=O)O)c(Cl)cccc1OCC
• Canonical SMILES: CCOc1cccc(c1C(=O)O)Cl
• InChI: InChI=1S/C9H9ClO3/c1-2-13-7-5-3-4-6(10)8(7)9(11)12/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: NQYCWKVXKAVSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11156593
• PubChem SID: 162055118
• PubChem CID: 28604773

CALCULATED PROPERTIES

• Acid pKa: 2.7167573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2782949
• LogD (pH = 7.4): -1.066009
• Log P: 2.43401
• Molar Refractivity: 49.3308 cm^3
• Polarizability: 18.974865 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false