2-chloro-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 53792
• Molecular Formular: C5H8ClNO
• Molecular Mass: 133.57612
• Monoisotopic Mass: 133.02944156
• SMILES: C=CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCC=C
• InChI: InChI=1S/C5H8ClNO/c1-2-3-7-5(8)4-6/h2H,1,3-4H2,(H,7,8)
• InChIKey: AZOOMRDAGOXGNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(prop-2-en-1-yl)acetamide
• Synonyms: N-Allyl-2-chloro-acetamide; N1-allyl-2-chloroacetamide; N-(Chloroacetyl)allylamine; 2-Chloro-N-(prop-2-en-1-yl)acetamide; N-Allyl-2-chloroacetamide 98%; N-allyl-2-chloroacetamide

Database IDs

• CAS Number: 13269-97-1
• MDL Number: MFCD00084928
• PubChem SID: 162058555
• PubChem CID: 98788

CALCULATED PROPERTIES

• Acid pKa: 12.932301
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.46198136
• LogD (pH = 7.4): 0.46198025
• Log P: 0.46198136
• Molar Refractivity: 33.2785 cm^3
• Polarizability: 12.775227 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71-74°C/0.5mm
• Density: 1.1683
• Partition Coefficient: 0.633

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%