3-chloro-4,5-dimethoxybenzoic acid

• ChemBase ID: 142179
• Molecular Formular: C9H9ClO4
• Molecular Mass: 216.61836
• Monoisotopic Mass: 216.01893645
• SMILES: COc1cc(cc(c1OC)Cl)C(=O)O
• Canonical SMILES: COc1cc(cc(c1OC)Cl)C(=O)O
• InChI: InChI=1S/C9H9ClO4/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4H,1-2H3,(H,11,12)
• InChIKey: WUBQRSNEXSSLFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 3-chloro-4,5-dimethoxybenzoic acid
• Synonyms: 3-Chloro-4,5-dimethoxybenzoic acid; 3-chloro-4,5-dimethoxybenzoic acid; 3-氯-4,5-二甲氧基苯甲酸

Database IDs

• CAS Number: 20624-87-7
• MDL Number: MFCD05263734
• PubChem SID: 162236409; 24882972
• PubChem CID: 240053

CALCULATED PROPERTIES

• Acid pKa: 3.9788957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3897768
• LogD (pH = 7.4): -1.2515187
• Log P: 1.9195309
• Molar Refractivity: 51.0454 cm^3
• Polarizability: 19.71227 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-193 °C(lit.); 191 - 193°C
• Hydrophobicity(logP): 2.166

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: (CH3O)2C6H2(Cl)CO2H

DETAILS

Sigma Aldrich - 638749

Packaging
1, 5 g in glass bottle