N-(3-amino-4-chlorophenyl)propanamide

• ChemBase ID: 23127
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: c1(cc(NC(=O)CC)ccc1Cl)N
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C9H11ClN2O/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3,(H,12,13)
• InChIKey: XTYFFONNCYYVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)propanamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)propanamide
• Synonyms: N-(3-Amino-4-chlorophenyl)propanamide

Database IDs

• MDL Number: MFCD04104705
• PubChem SID: 160986434
• PubChem CID: 3996590

CALCULATED PROPERTIES

• Polarizability: 20.074255 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.096875
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6862416
• LogD (pH = 7.4): 1.686606
• Log P: 1.6866107
• Molar Refractivity: 55.0531 cm^3

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.459

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%