2-chloro-4,5-dimethoxybenzoic acid

• ChemBase ID: 7405
• Molecular Formular: C9H9ClO4
• Molecular Mass: 216.61836
• Monoisotopic Mass: 216.01893645
• SMILES: c1c(c(cc(c1C(=O)O)Cl)OC)OC
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC)Cl
• InChI: InChI=1S/C9H9ClO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,1-2H3,(H,11,12)
• InChIKey: CHMWIAHMSOASPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-chloro-4,5-dimethoxybenzoic acid
• Synonyms: 2-Chloro-4,5-dimethoxybenzoic acid

Database IDs

• CAS Number: 60032-95-3
• MDL Number: MFCD00079727
• PubChem SID: 160970712
• PubChem CID: 2757463

CALCULATED PROPERTIES

• Acid pKa: 3.1404796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41346806
• LogD (pH = 7.4): -1.5358078
• Log P: 1.9195309
• Molar Refractivity: 51.0454 cm^3
• Polarizability: 19.706375 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C; 183-185°C
• Hydrophobicity(logP): 1.796

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%