prop-2-en-1-amine hydrochloride

• ChemBase ID: 144399
• Molecular Formular: C3H8ClN
• Molecular Mass: 93.55532
• Monoisotopic Mass: 93.03452694
• SMILES: C=CCN.Cl
• Canonical SMILES: NCC=C.Cl
• InChI: InChI=1S/C3H7N.ClH/c1-2-3-4;/h2H,1,3-4H2;1H
• InChIKey: MLGWTHRHHANFCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-amine hydrochloride
• IUPAC Traditional name: allylamine hydrochloride
• Synonyms: 3-Aminopropene hydrochloride; Mono-allylamine hydrochloride; Allylamine hydrochloride; 3-氨基丙烯 盐酸盐; 单，丙烯胺 盐酸盐; 烯丙基胺 盐酸盐

Database IDs

• CAS Number: 10017-11-5
• MDL Number: MFCD00054329
• PubChem SID: 162238614
• PubChem CID: 82291

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.8962486
• LogD (pH = 7.4): -2.0909507
• Log P: 0.10579096
• Molar Refractivity: 19.0815 cm^3
• Polarizability: 7.571886 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-183 °C (dec.)
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 2
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C3H7N · HCl

DETAILS

Sigma Aldrich - 735132

Packaging
5, 25 g in glass bottle