methyl 4-amino-3,5-dichlorobenzoate

• ChemBase ID: 91211
• Molecular Formular: C8H7Cl2NO2
• Molecular Mass: 220.05268
• Monoisotopic Mass: 218.98538383
• SMILES: O=C(c1cc(c(c(c1)Cl)N)Cl)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c(c(c1)Cl)N
• InChI: InChI=1S/C8H7Cl2NO2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,11H2,1H3
• InChIKey: LBEKFAUAYVGHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3,5-dichlorobenzoate
• IUPAC Traditional name: methyl 4-amino-3,5-dichlorobenzoate
• Synonyms: Methyl 4-amino-3,5-dichlorobenzoate

Database IDs

• CAS Number: 41727-48-4
• MDL Number: MFCD08436086
• PubChem SID: 162077915
• PubChem CID: 604808

CALCULATED PROPERTIES

• Acid pKa: 15.934934
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3558843
• LogD (pH = 7.4): 2.3558862
• Log P: 2.3558862
• Molar Refractivity: 52.3933 cm^3
• Polarizability: 19.761152 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81°C