(2Z)-4-chlorobut-2-en-1-amine hydrochloride

• ChemBase ID: 145387
• Molecular Formular: C4H9Cl2N
• Molecular Mass: 142.02696
• Monoisotopic Mass: 141.01120465
• SMILES: C(/C=C\CCl)N.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/b2-1-
• InChIKey: ZGCNYBMDGKVWFH-ODZAUARKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-chlorobut-2-en-1-amine hydrochloride
• IUPAC Traditional name: (2Z)-4-chlorobut-2-en-1-amine hydrochloride
• Synonyms: cis-4-Chloro-2-butenylamine hydrochloride; 顺-4-氯-2-丁烯胺 盐酸盐

Database IDs

• CAS Number: 7153-66-4
• MDL Number: MFCD00239421
• PubChem SID: 162239593; 24866493
• PubChem CID: 16212734

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: 125-131 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: ClCH2CH=CHCH2NH2·HCl

DETAILS

Sigma Aldrich - 423432

Packaging
1, 10 g in glass bottle