2-chloro-N-phenylacetamide

• ChemBase ID: 26899
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: C(=O)(Nc1ccccc1)CCl
• Canonical SMILES: ClCC(=O)Nc1ccccc1
• InChI: InChI=1S/C8H8ClNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
• InChIKey: VONWPEXRCLHKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-phenylacetamide
• IUPAC Traditional name: α-chloroacetanilide
• Synonyms: 2-Chloro-N-phenylacetamide; 2-Chloroacetanilide; 2-Chloro-N-phenylacetamide; N-(Chloroacetyl)aniline 97%; 2-Chloro-N-phenylacetamide; 2-氯乙酰苯胺

Database IDs

• CAS Number: 587-65-5
• EC Number: 209-604-0
• MDL Number: MFCD00018887
• PubChem SID: 24877860; 160990206
• PubChem CID: 11485

CALCULATED PROPERTIES

• Acid pKa: 13.482898
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7483
• LogD (pH = 7.4): 1.7482996
• Log P: 1.7483
• Molar Refractivity: 45.6742 cm^3
• Polarizability: 17.041256 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 139 °C; 136-139 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: AE1000000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: >95%; 97%
• Linear Formula: C6H5NHCOCH2Cl

DETAILS

Sigma Aldrich - 532134

Packaging
25 g in glass bottle