but-3-en-1-amine hydrochloride

• ChemBase ID: 139413
• Molecular Formular: C4H10ClN
• Molecular Mass: 107.5819
• Monoisotopic Mass: 107.05017701
• SMILES: C=CCCN.Cl
• Canonical SMILES: NCCC=C.Cl
• InChI: InChI=1S/C4H9N.ClH/c1-2-3-4-5;/h2H,1,3-5H2;1H
• InChIKey: MKEXLMVYRUNCQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-en-1-amine hydrochloride
• IUPAC Traditional name: 3-buten-1-amine hydrochloride
• Synonyms: 1-Amino-3-butene hydrochloride; 3-Buten-1-amine hydrochloride; 4-Amino-1-butene hydrochloride; 3-Butenylamine hydrochloride; 1-氨基-3-丁烯 盐酸盐; 3-丁烯-1-胺盐酸盐; 4-氨基-1-丁烯 盐酸盐; 3-丁烯胺盐酸盐

Database IDs

• CAS Number: 17875-18-2
• MDL Number: MFCD05663670
• PubChem SID: 162233661; 24881711
• PubChem CID: 12363007

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.6288552
• LogD (pH = 7.4): -2.1897101
• Log P: 0.39445215
• Molar Refractivity: 23.8365 cm^3
• Polarizability: 9.418702 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-180 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41-42/43
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H334-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH2=CHCH2CH2NH2 · HCl

DETAILS

Sigma Aldrich - 597678

Packaging
1, 5 g in glass bottle