4-chlorobut-2-yn-1-amine hydrochloride

• ChemBase ID: 85101
• Molecular Formular: C4H7Cl2N
• Molecular Mass: 140.01108
• Monoisotopic Mass: 138.99555459
• SMILES: NCC#CCCl.Cl
• Canonical SMILES: NCC#CCCl.Cl
• InChI: InChI=1S/C4H6ClN.ClH/c5-3-1-2-4-6;/h3-4,6H2;1H
• InChIKey: HZVTZSFWPLLBRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobut-2-yn-1-amine hydrochloride
• IUPAC Traditional name: 4-chlorobut-2-yn-1-amine hydrochloride
• Synonyms: 1-Amino-4-chloro-2-butyne hydrochloride; 4-Chlorobut-2-yn-1-amine hydrochloride; 1-Amino-4-chlorobut-2-yne hydrochloride; 1-氨基-4-氯-2-丁炔

Database IDs

• CAS Number: 77369-59-6
• MDL Number: MFCD00236918
• PubChem SID: 162072217
• PubChem CID: 2795124

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.351892
• LogD (pH = 7.4): -0.9478455
• Log P: 0.51287496
• Molar Refractivity: 27.8255 cm^3
• Polarizability: 10.359215 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-139 °C

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50
• Safety Statements: 36/37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 90%
• Linear Formula: C4H6ClN · HCl

DETAILS

Sigma Aldrich - 687103

Packaging
5 g in glass bottle