methyl 2-amino-3,5-dichlorobenzoate

• ChemBase ID: 254084
• Molecular Formular: C8H7Cl2NO2
• Molecular Mass: 220.05268
• Monoisotopic Mass: 218.98538383
• SMILES: c1(c(c(cc(c1)Cl)Cl)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Cl)cc(c1N)Cl
• InChI: InChI=1S/C8H7Cl2NO2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3
• InChIKey: FODZNORQIATQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3,5-dichlorobenzoate
• IUPAC Traditional name: methyl 2-amino-3,5-dichlorobenzoate
• Synonyms: methyl 2-amino-3,5-dichlorobenzoate

Database IDs

• CAS Number: 52727-62-5
• MDL Number: MFCD07439809
• PubChem SID: 164309994
• PubChem CID: 613050

CALCULATED PROPERTIES

• Acid pKa: 16.019
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0058844
• LogD (pH = 7.4): 3.005886
• Log P: 3.005886
• Molar Refractivity: 52.3933 cm^3
• Polarizability: 19.748604 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 3.682

Product Information

• Purity: 95%