methyl 3-amino-4-chlorobenzoate

• ChemBase ID: 78561
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: O=C(c1cc(c(cc1)Cl)N)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
• InChIKey: LOCJPOYKBUUVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-chlorobenzoate
• IUPAC Traditional name: methyl 3-amino-4-chlorobenzoate
• Synonyms: Methyl 3-amino-4-chlorobenzoate

Database IDs

• CAS Number: 40872-87-5
• MDL Number: MFCD03470533
• PubChem SID: 162043324
• PubChem CID: 593055

CALCULATED PROPERTIES

• Acid pKa: 19.649132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.751806
• LogD (pH = 7.4): 1.7518411
• Log P: 1.7518415
• Molar Refractivity: 47.5885 cm^3
• Polarizability: 17.811832 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 2.205

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%