(13C,2H3)methyl 5-chloro-2-hydroxybenzoate

• ChemBase ID: 164321
• Molecular Formular: C8H7ClO3
• Molecular Mass: 187.58503484
• Monoisotopic Mass: 187.0117266
• SMILES: c1cc(c(cc1Cl)C(=O)O[13CH3])O
• Canonical SMILES: [13CH3]OC(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3/i1+1
• InChIKey: KJWHRMZKJXOWFC-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C,^2H₃)methyl 5-chloro-2-hydroxybenzoate
• IUPAC Traditional name: (^1^3C,^2H₃)methyl 5-chloro-2-hydroxybenzoate
• Synonyms: 5-Chloro-salicylic Acid Methyl Ester-13C,d3; 2-Hydroxy-5-chlorobenzoic Acid Methyl Ester-13C,d3; 5-Chloro-2-hydroxybenzoic Acid Methyl Ester-13C,d3; 5-Chlorosalicylic Acid Methyl Ester-13C,d3; Methyl 2-Hydroxy-5-chlorobenzoate-13C,d3; Methyl 5-Chloro-2-hydroxybenzoate-13C,d3; Methyl 5-Chlorosalicylate-13C,d3; NSC 85495-13C,d3; 5-Chloro-2-hydroxy-benzoic Acid Methyl Ester-13C,d3

Database IDs

• PubChem SID: 162258456
• PubChem CID: 71314742

CALCULATED PROPERTIES

• Acid pKa: 9.188397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9271138
• LogD (pH = 7.4): 2.9202464
• Log P: 2.9272022
• Molar Refractivity: 44.869 cm^3
• Polarizability: 17.296747 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: Refrigerator