5-chloro-2-(13C,2H3)methoxybenzoic acid

• ChemBase ID: 164371
• Molecular Formular: C8H7ClO3
• Molecular Mass: 187.58503484
• Monoisotopic Mass: 187.0117266
• SMILES: c1cc(c(cc1Cl)C(=O)O)O[13CH3]
• Canonical SMILES: [13CH3]Oc1ccc(cc1C(=O)O)Cl
• InChI: InChI=1S/C8H7ClO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)/i1+1
• InChIKey: HULDRQRKKXRXBI-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(^1^3C,^2H₃)methoxybenzoic acid
• IUPAC Traditional name: 5-chloro-2-(^1^3C,^2H₃)methoxybenzoic acid
• Synonyms: 5-Chloro-o-anisic Acid; 2-Methoxy-5-chlorobenzoic Acid; 5-Chloro-2-methoxybenzoic Acid; 5-Chloro-2-methoxy-benzoic Acid-13C,d3

Database IDs

• PubChem SID: 162258506
• PubChem CID: 71314756

CALCULATED PROPERTIES

• Acid pKa: 3.526818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1113245
• LogD (pH = 7.4): -1.2899996
• Log P: 2.077202
• Molar Refractivity: 44.5822 cm^3
• Polarizability: 17.12734 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Off-white Solid

Safety Information

• Storage Condition: Refrigerator