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

• ChemBase ID: 164370
• Molecular Formular: C9H9ClO3
• Molecular Mass: 202.60426968
• Monoisotopic Mass: 202.0307315
• SMILES: c1cc(c(cc1Cl)C(=O)O[13CH3])O[13CH3]
• Canonical SMILES: [13CH3]OC(=O)c1cc(Cl)ccc1O[13CH3]
• InChI: InChI=1S/C9H9ClO3/c1-12-8-4-3-6(10)5-7(8)9(11)13-2/h3-5H,1-2H3/i1+1,2+1
• InChIKey: HPTHYBXMNNGQEF-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C,^2H₃)methyl 5-chloro-2-(^1^3C,^2H₃)methoxybenzoate
• IUPAC Traditional name: (^1^3C,^2H₃)methyl 5-chloro-2-(^1^3C,^2H₃)methoxybenzoate
• Synonyms: 5-Chloro-o-anisic Acid Methyl Ester-13C2,d6; 4-Chloro-2-(methoxycarbonyl)anisole-13C2,d6; 5-Chloro-2-methoxybenzoic Acid Methyl Ester-13C2,d6; Methyl 2-Methoxy-5-chlorobenzoate-13C2,d6; Methyl 5-Chloro-2-methoxybenzoate-13C2,d6; 5-Chloro-2-methoxy-benzoic Acid Methyl Ester-13C2,d6

Database IDs

• PubChem SID: 162258505
• PubChem CID: 71314755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4230962
• LogD (pH = 7.4): 2.4230962
• Log P: 2.4230962
• Molar Refractivity: 49.3513 cm^3
• Polarizability: 19.189241 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Pink Solid

Safety Information

• Storage Condition: Refrigerator, under inert atmosphere