N-(4-chlorophenyl)-2-cyanoacetamide

• ChemBase ID: 42524
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: C(=O)(CC#N)Nc1ccc(Cl)cc1
• Canonical SMILES: N#CCC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)
• InChIKey: FLLVVAHFEBGZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-2-cyanoacetamide
• IUPAC Traditional name: N-(4-chlorophenyl)-2-cyanoacetamide
• Synonyms: N-(4-Chlorophenyl)-2-cyanoacetamide; 4′-Chloro-2-cyanoacetanilide; 4′-氯-2-环乙酰苯胺

Database IDs

• CAS Number: 17722-17-7
• EC Number: 241-720-7
• MDL Number: MFCD00036015
• PubChem SID: 24862214; 162047287
• PubChem CID: 87269

CALCULATED PROPERTIES

• Acid pKa: 9.052731
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7650567
• LogD (pH = 7.4): 1.7556317
• Log P: 1.7651782
• Molar Refractivity: 51.0492 cm^3
• Polarizability: 18.792429 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205 °C; 203-205°C; 207-209 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 98%
• Linear Formula: NCCH2CONHC6H4Cl

DETAILS

Sigma Aldrich - 363758

Packaging
100 g in glass bottle