N-(2-chlorophenyl)acetamide

• ChemBase ID: 91786
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: N(c1c(cccc1)Cl)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C8H8ClNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)
• InChIKey: KNVQTRVKSOEHPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)acetamide
• IUPAC Traditional name: 2'-chloroacetanilide
• Synonyms: 2'-Chloroacetanilide 99+%; 2′-Chloroacetanilide; 2'-CHLORO ACETANILIDE; N-(2-Chlorophenyl)acetamide; 2'-Chloroacetanilide; N-(2-氯苯基)乙酰胺; 2'-氯乙酰苯胺

Database IDs

• CAS Number: 533-17-5
• EC Number: 208-555-2
• MDL Number: MFCD00045169
• Beilstein Number: 2086967
• Merck Index: 142111
• PubChem SID: 24862215; 162078485
• PubChem CID: 10777

CALCULATED PROPERTIES

• Acid pKa: 12.860745
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8150009
• LogD (pH = 7.4): 1.8149995
• Log P: 1.8150009
• Molar Refractivity: 45.7258 cm^3
• Polarizability: 17.097187 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85°C; 86-88°C; 87-89°C; 88-90 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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: 95+%; 98%; 98+%
• Linear Formula: CH3CONHC6H4Cl

DETAILS

MP Biomedicals - 05223781

MP Biomedicals Rare Chemical collection