4-chlorobut-2-en-1-amine hydrochloride

• ChemBase ID: 238852
• Molecular Formular: C4H9Cl2N
• Molecular Mass: 142.02696
• Monoisotopic Mass: 141.01120465
• SMILES: C(=C\CCl)/CN.Cl
• Canonical SMILES: NC/C=C/CCl.Cl
• InChI: InChI=1S/C4H8ClN.ClH/c5-3-1-2-4-6;/h1-2H,3-4,6H2;1H
• InChIKey: ZGCNYBMDGKVWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobut-2-en-1-amine hydrochloride
• IUPAC Traditional name: 4-chlorobut-2-en-1-amine hydrochloride
• Synonyms: 4-chlorobut-2-en-1-amine hydrochloride

Database IDs

• MDL Number: MFCD00239421
• PubChem SID: 164294762
• PubChem CID: 13619685

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.435141
• LogD (pH = 7.4): -1.6225436
• Log P: 0.5662466
• Molar Refractivity: 29.5807 cm^3
• Polarizability: 11.200548 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.352

Product Information

• Purity: 95%