ethyl 5-amino-2-chlorobenzoate

• ChemBase ID: 261892
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: c1(C(=O)OCC)c(ccc(c1)N)Cl
• Canonical SMILES: CCOC(=O)c1cc(N)ccc1Cl
• InChI: InChI=1S/C9H10ClNO2/c1-2-13-9(12)7-5-6(11)3-4-8(7)10/h3-5H,2,11H2,1H3
• InChIKey: OCMMZRKNONEJAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-2-chlorobenzoate
• IUPAC Traditional name: ethyl 5-amino-2-chlorobenzoate
• Synonyms: ethyl 5-amino-2-chlorobenzoate

Database IDs

• CAS Number: 64401-55-4
• MDL Number: MFCD00115822
• PubChem SID: 164317802
• PubChem CID: 13226857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1083527
• LogD (pH = 7.4): 2.1086457
• Log P: 2.1086495
• Molar Refractivity: 52.3371 cm^3
• Polarizability: 19.64177 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.294

Product Information

• Purity: 95%