N-benzyl-2-chloroacetamide

• ChemBase ID: 26955
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: C(=O)(NCc1ccccc1)CCl
• Canonical SMILES: ClCC(=O)NCc1ccccc1
• InChI: InChI=1S/C9H10ClNO/c10-6-9(12)11-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
• InChIKey: SRAXAXHQMCQHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-chloroacetamide
• IUPAC Traditional name: N-benzyl-2-chloroacetamide
• Synonyms: N-Benzyl-2-chloroacetamide; N-(Chloroacetyl)benzylamine; 2-Chloro-N-benzylacetamide; N-苄基-2-氯乙酰胺

Database IDs

• CAS Number: 2564-06-9
• MDL Number: MFCD00084929
• PubChem SID: 24877852; 160990262
• PubChem CID: 96233

CALCULATED PROPERTIES

• Acid pKa: 13.05064
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4552046
• LogD (pH = 7.4): 1.4552038
• Log P: 1.4552046
• Molar Refractivity: 48.7284 cm^3
• Polarizability: 18.88496 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-96 °C(lit.); 94 - 96°C; 98 - 99 °C
• Hydrophobicity(logP): 1.563

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 95%; 97%
• Linear Formula: C6H5CH2NHCOCH2Cl

DETAILS

Sigma Aldrich - 531995

Packaging
5 g in glass bottle