methyl 4-amino-2-chlorobenzoate

• ChemBase ID: 69285
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: C(=O)(c1c(cc(cc1)N)Cl)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)N
• InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,10H2,1H3
• InChIKey: DSHBGNPOIBSIOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-2-chlorobenzoate
• IUPAC Traditional name: methyl 4-amino-2-chlorobenzoate
• Synonyms: Methyl 4-amino-2-chlorobenzoate

Database IDs

• CAS Number: 46004-37-9
• MDL Number: MFCD03840484
• PubChem SID: 162035012
• PubChem CID: 11839197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7516847
• LogD (pH = 7.4): 1.7518395
• Log P: 1.7518415
• Molar Refractivity: 47.5885 cm^3
• Polarizability: 17.82344 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.765

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%