2-chloro-5-(4-ethoxybenzoyl)aniline

• ChemBase ID: 117216
• Molecular Formular: C15H14ClNO2
• Molecular Mass: 275.73016
• Monoisotopic Mass: 275.07130637
• SMILES: c1(C(=O)c2ccc(cc2)OCC)cc(c(cc1)Cl)N
• Canonical SMILES: CCOc1ccc(cc1)C(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C15H14ClNO2/c1-2-19-12-6-3-10(4-7-12)15(18)11-5-8-13(16)14(17)9-11/h3-9H,2,17H2,1H3
• InChIKey: NTQJUAGWYWTYTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(4-ethoxybenzoyl)aniline
• IUPAC Traditional name: 2-chloro-5-(4-ethoxybenzoyl)aniline
• Synonyms: (3-amino-4-chlorophenyl)(4-ethoxyphenyl)methanone

Database IDs

• MDL Number: MFCD11604566
• PubChem SID: 162101920
• PubChem CID: 28332425

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4067786
• LogD (pH = 7.4): 3.4068532
• Log P: 3.4068542
• Molar Refractivity: 77.3505 cm^3
• Polarizability: 29.343946 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.673

Product Information

• Purity: 95+%