3,5-dichloro-4-methoxybenzoic acid

• ChemBase ID: 44230
• Molecular Formular: C8H6Cl2O3
• Molecular Mass: 221.03744
• Monoisotopic Mass: 219.96939941
• SMILES: c1(c(cc(C(=O)O)cc1Cl)Cl)OC
• Canonical SMILES: COc1c(Cl)cc(cc1Cl)C(=O)O
• InChI: InChI=1S/C8H6Cl2O3/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3H,1H3,(H,11,12)
• InChIKey: XSYZTYQXKIXPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-methoxybenzoic acid
• IUPAC Traditional name: 3,5-dichloro-4-methoxybenzoic acid
• Synonyms: 3,5-Dichloro-4-methoxybenzenecarboxylic acid; 4-Carboxy-2,6-dichloroanisole; 3,5-Dichloro-p-anisic acid; 3,5-Dichloro-4-methoxybenzoic acid

Database IDs

• CAS Number: 41727-58-6; 37908-97-7
• MDL Number: MFCD00210404
• PubChem SID: 162048993
• PubChem CID: 721135

CALCULATED PROPERTIES

• Acid pKa: 4.0388737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2090495
• LogD (pH = 7.4): -0.4551033
• Log P: 2.6812468
• Molar Refractivity: 49.387 cm^3
• Polarizability: 19.13332 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C; 199 - 200 °C; 199-200°C
• Hydrophobicity(logP): 3.043

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%
• Classification: Genuine Natural Compounds