2-chloroprop-2-en-1-amine hydrochloride

• ChemBase ID: 276814
• Molecular Formular: C3H7Cl2N
• Molecular Mass: 128.00038
• Monoisotopic Mass: 126.99555459
• SMILES: C(=C)(Cl)CN.Cl
• Canonical SMILES: NCC(=C)Cl.Cl
• InChI: InChI=1S/C3H6ClN.ClH/c1-3(4)2-5;/h1-2,5H2;1H
• InChIKey: JYOQGOHJIWTLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686253
• PubChem SID: 164332724
• PubChem CID: 54594360

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.3435748
• LogD (pH = 7.4): -0.73522776
• Log P: 0.34255406
• Molar Refractivity: 23.7977 cm^3
• Polarizability: 9.37269 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 0.713

Product Information

• Purity: 95%