(2Z)-3-chlorobut-2-en-1-amine hydrochloride

• ChemBase ID: 14650
• Molecular Formular: C4H9Cl2N
• Molecular Mass: 142.02696
• Monoisotopic Mass: 141.01120465
• SMILES: C(=C(\C)/Cl)/CN.Cl
• Canonical SMILES: C/C(=C/CN)/Cl.Cl
• InChI: InChI=1S/C4H8ClN.ClH/c1-4(5)2-3-6;/h2H,3,6H2,1H3;1H/b4-2-
• InChIKey: FNXILSDJRCHUDK-MKHFZPSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-chlorobut-2-en-1-amine hydrochloride
• IUPAC Traditional name: (2Z)-3-chlorobut-2-en-1-amine hydrochloride
• Synonyms: 3-Chloro-but-2-enylamine hydrochloride

Database IDs

• MDL Number: MFCD03502431
• PubChem SID: 160977957
• PubChem CID: 44890758

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.5029027
• LogD (pH = 7.4): -1.6567533
• Log P: 0.49532786
• Molar Refractivity: 29.7022 cm^3
• Polarizability: 11.208769 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false