3-chloropropanamide

• ChemBase ID: 83976
• Molecular Formular: C3H6ClNO
• Molecular Mass: 107.53884
• Monoisotopic Mass: 107.0137915
• SMILES: O=C(CCCl)N
• Canonical SMILES: NC(=O)CCCl
• InChI: InChI=1S/C3H6ClNO/c4-2-1-3(5)6/h1-2H2,(H2,5,6)
• InChIKey: JQDXZJYAUSVHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropropanamide
• IUPAC Traditional name: chloropropamide; chloropropionamide
• Synonyms: 3-Chloropropionamide; 3-Chloropropionamide; 3-Chloropropanamide; 3-氯丙酰胺

Database IDs

• CAS Number: 5875-24-1
• EC Number: 227-542-2
• MDL Number: MFCD00008040
• PubChem SID: 24847655; 162071092
• PubChem CID: 79982

CALCULATED PROPERTIES

• Acid pKa: 14.244313
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2559318
• LogD (pH = 7.4): -0.25593174
• Log P: -0.2559318
• Molar Refractivity: 23.9185 cm^3
• Polarizability: 9.391744 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C; 98-101 °C(lit.); 98-101°C
• Hydrophobicity(logP): -0.522

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 98%
• Linear Formula: ClCH2CH2CONH2

DETAILS

Sigma Aldrich - 125202

Packaging
25, 100 g in poly bottle