ethyl 4-amino-2-chlorobenzoate

• ChemBase ID: 50800
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: c1(c(cc(cc1)N)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1Cl)N
• InChI: InChI=1S/C9H10ClNO2/c1-2-13-9(12)7-4-3-6(11)5-8(7)10/h3-5H,2,11H2,1H3
• InChIKey: RAIGEAVXXPZKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-2-chlorobenzoate
• IUPAC Traditional name: ethyl 4-amino-2-chlorobenzoate
• Synonyms: ethyl 4-amino-2-chlorobenzoate; Ethyl 4-amino-2-chlorobenzenecarboxylate; 3-Chloro-4-(ethoxycarbonyl)aniline; Ethyl 4-amino-2-chlorobenzoate 95+%

Database IDs

• CAS Number: 16017-69-9
• MDL Number: MFCD09034640
• PubChem SID: 162055563
• PubChem CID: 13287887

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1084745
• LogD (pH = 7.4): 2.1086473
• Log P: 2.1086495
• Molar Refractivity: 52.3371 cm^3
• Polarizability: 19.652283 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%