N-[4-(2-chloroacetyl)phenyl]acetamide

• ChemBase ID: 122443
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: C(=O)(Nc1ccc(C(=O)CCl)cc1)C
• Canonical SMILES: ClCC(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C10H10ClNO2/c1-7(13)12-9-4-2-8(3-5-9)10(14)6-11/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: VMMDOCYDNRLESP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloroacetyl)phenyl]acetamide
• IUPAC Traditional name: 4'-chloroacetyl(acetanilide)
• Synonyms: N-(4-(2-chloroacetyl)phenyl)acetamide; 4-(2-Chloroacetyl)acetanilide; 4′-(2-Chloroacetyl)acetanilide; 4-(2-氯乙酰)乙酰苯胺; 4-氯乙酰基乙酰苯胺

Database IDs

• CAS Number: 140-49-8
• EC Number: 205-416-8
• MDL Number: MFCD00040869
• PubChem SID: 162216796; 24878025
• PubChem CID: 8805

CALCULATED PROPERTIES

• Acid pKa: 13.754814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3059475
• LogD (pH = 7.4): 1.3059473
• Log P: 1.3059475
• Molar Refractivity: 56.077 cm^3
• Polarizability: 20.798286 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-219 °C(lit.)

Safety Information

• RTECS: AE1050000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: ClCH2COC6H4NHCOCH3

DETAILS

Sigma Aldrich - 534226

Packaging
25 g in glass bottle