2-chloro-3,4-dimethoxybenzoic acid

• ChemBase ID: 79332
• Molecular Formular: C9H9ClO4
• Molecular Mass: 216.61836
• Monoisotopic Mass: 216.01893645
• SMILES: O=C(c1c(c(c(cc1)OC)OC)Cl)O
• Canonical SMILES: COc1c(OC)ccc(c1Cl)C(=O)O
• InChI: InChI=1S/C9H9ClO4/c1-13-6-4-3-5(9(11)12)7(10)8(6)14-2/h3-4H,1-2H3,(H,11,12)
• InChIKey: YSEIYOHXERRMNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,4-dimethoxybenzoic acid
• IUPAC Traditional name: 2-chloro-3,4-dimethoxybenzoic acid
• Synonyms: 2-chloro-3,4-dimethoxybenzoic acid; 2-Chloro-3,4-dimethoxybenzoic acid; 2-氯-3,4-二甲氧基苯甲酸

Database IDs

• CAS Number: 52009-53-7
• MDL Number: MFCD00084944
• PubChem SID: 162044095; 24882971
• PubChem CID: 2774976

CALCULATED PROPERTIES

• Acid pKa: 3.1859891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3709122
• LogD (pH = 7.4): -1.528344
• Log P: 1.9195309
• Molar Refractivity: 51.0454 cm^3
• Polarizability: 19.729176 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-204 °C(lit.)

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

DETAILS

Sigma Aldrich - 638730

Packaging
1, 5 g in glass bottle