N-(3-chlorophenyl)acetamide

• ChemBase ID: 88904
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: N(c1cc(ccc1)Cl)C(=O)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)
• InChIKey: MUUQHCOAOLLHIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)acetamide
• IUPAC Traditional name: 3-chloroacetanilide
• Synonyms: 3'-Chloroacetanilide; m-CHLOROACETANILIDE; 3'-Chloroacetanilide; 3'-氯乙酰苯胺

Database IDs

• CAS Number: 588-07-8
• EC Number: 209-610-3
• MDL Number: MFCD00016341
• Beilstein Number: 2208105
• Merck Index: 142111
• PubChem SID: 162075801
• PubChem CID: 11493

CALCULATED PROPERTIES

• Acid pKa: 14.02834
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8150009
• LogD (pH = 7.4): 1.8150008
• Log P: 1.8150009
• Molar Refractivity: 45.7258 cm^3
• Polarizability: 17.085253 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-79°C

Safety Information

• RTECS: AE1000100
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%

DETAILS

MP Biomedicals - 05207867

MP Biomedicals Rare Chemical collection