3-chloro-N-(2-methoxyphenyl)propanamide

• ChemBase ID: 60527
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: N(C(=O)CCCl)c1c(OC)cccc1
• Canonical SMILES: ClCCC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C10H12ClNO2/c1-14-9-5-3-2-4-8(9)12-10(13)6-7-11/h2-5H,6-7H2,1H3,(H,12,13)
• InChIKey: MLIZEDMVMDRWCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2-methoxyphenyl)propanamide
• Synonyms: 3-Chloro-N-(2-methoxyphenyl)propanamide

Database IDs

• CAS Number: 55860-23-6
• MDL Number: MFCD02973948
• PubChem SID: 162026268
• PubChem CID: 3614372

CALCULATED PROPERTIES

• Acid pKa: 12.455611
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8276414
• LogD (pH = 7.4): 1.8276378
• Log P: 1.8276415
• Molar Refractivity: 56.8368 cm^3
• Polarizability: 21.41417 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.238

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%