methyl 3-amino-5-chlorobenzoate

• ChemBase ID: 275109
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c1(C(=O)OC)cc(cc(c1)Cl)N
• Canonical SMILES: COC(=O)c1cc(N)cc(c1)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,10H2,1H3
• InChIKey: ORKTXZHKYFWCRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-chlorobenzoate
• IUPAC Traditional name: methyl 3-amino-5-chlorobenzoate
• Synonyms: methyl 3-amino-5-chlorobenzoate

Database IDs

• MDL Number: MFCD11053764
• PubChem SID: 164331019
• PubChem CID: 52987785

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7517095
• LogD (pH = 7.4): 1.7518399
• Log P: 1.7518415
• Molar Refractivity: 47.5885 cm^3
• Polarizability: 17.805626 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.205

Product Information

• Purity: 95%