methyl 4-amino-3-chlorobenzoate hydrochloride

• ChemBase ID: 268932
• Molecular Formular: C8H9Cl2NO2
• Molecular Mass: 222.06856
• Monoisotopic Mass: 221.00103389
• SMILES: C(=O)(c1cc(c(cc1)N)Cl)OC.Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)N.Cl
• InChI: InChI=1S/C8H8ClNO2.ClH/c1-12-8(11)5-2-3-7(10)6(9)4-5;/h2-4H,10H2,1H3;1H
• InChIKey: ZIQRONBGKJWSKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817458
• PubChem SID: 164324842
• PubChem CID: 50988566

CALCULATED PROPERTIES

• Acid pKa: 18.795336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7518129
• LogD (pH = 7.4): 1.7518412
• Log P: 1.7518415
• Molar Refractivity: 47.5885 cm^3
• Polarizability: 17.807623 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.205

Product Information

• Purity: 95%