2-chloroethan-1-amine

• ChemBase ID: 815910
• Molecular Formular: C2H6ClN
• Molecular Mass: 79.52874
• Monoisotopic Mass: 79.01887688
• SMILES: C(CCl)N
• Canonical SMILES: NCCCl
• InChI: InChI=1S/C2H6ClN/c3-1-2-4/h1-2,4H2
• InChIKey: VKPPFDPXZWFDFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroethan-1-amine
• IUPAC Traditional name: chlorethamine
• Synonyms: 2-CHLOROETHANAMINE

Database IDs

• CAS Number: 689-98-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.8812065
• LogD (pH = 7.4): -1.6124485
• Log P: 0.03903098
• Molar Refractivity: 19.2621 cm^3
• Polarizability: 7.7792172 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%