N-(4-chlorophenyl)acetamide

• ChemBase ID: 88903
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: N(c1ccc(cc1)Cl)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)
• InChIKey: GGUOCFNAWIODMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)acetamide
• IUPAC Traditional name: 4-chloroacetanilide
• Synonyms: N-(4-Chlorophenyl)acetamide; 4'-Chloroacetanilide; Acetic acid 4-chloroanilide; 4′-Chloroacetanilide; N-(p-Chlorophenyl)acetamide; N-Acetyl-4-chloroaniline; N-Acetyl-p-chloroaniline; p-Chloroacetanilide; NSC 40563; NSC 444; 4'-Chloroacetanilide; N-(4-chlorophenyl)acetamide; 4-氯乙酰苯胺; 对氯乙酰苯胺; 4'-氯乙酰苯胺

Database IDs

• CAS Number: 539-03-7
• EC Number: 208-707-8
• MDL Number: MFCD00000612
• Beilstein Number: 509638
• Merck Index: 142111
• PubChem SID: 162075800; 24849769; 24853673
• PubChem CID: 10871

CALCULATED PROPERTIES

• Acid pKa: 14.314373
• 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: 17.081131 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: dioxane: soluble50 mg/mL, clear (hot)
• Melting Point: 176-178 °C(lit.); 176-180°C; 178 - 180°C; 178-180 °C; 178-180°C
• Boiling Point: 333°C
• Density: 1.385
• Hydrophobicity(logP): 2.132

Safety Information

• Storage Warning: Irritant
• RTECS: AE1001000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (AT); 95%; 97%; 98+%
• Grade: purum
• Linear Formula: CH3CONHC6H4Cl

DETAILS

Sigma Aldrich - 158631

Packaging
25 g in poly bottle
5 g in glass bottle