1,1,1-trifluorobutan-2-amine hydrochloride

• ChemBase ID: 143079
• Molecular Formular: C4H9ClF3N
• Molecular Mass: 163.5691696
• Monoisotopic Mass: 163.03756163
• SMILES: CCC(C(F)(F)F)N.Cl
• Canonical SMILES: CCC(C(F)(F)F)N.Cl
• InChI: InChI=1S/C4H8F3N.ClH/c1-2-3(8)4(5,6)7;/h3H,2,8H2,1H3;1H
• InChIKey: BPUMYAARUOVRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluorobutan-2-amine hydrochloride
• IUPAC Traditional name: 1,1,1-trifluorobutan-2-amine hydrochloride
• Synonyms: 1-(Trifluoromethyl)propylamine hydrochloride; (±)-1,1,1-Trifluoro-2-butanamine hydrochloride; 1-(三氟甲基)丙胺 盐酸盐; (±)-1,1,1-三氟-2-丁胺 盐酸盐

Database IDs

• CAS Number: 758-33-8
• PubChem SID: 162237302
• PubChem CID: 13620730

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9465069
• LogD (pH = 7.4): 1.2627556
• Log P: 1.2687348
• Molar Refractivity: 24.3117 cm^3
• Polarizability: 9.130924 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥96%; ≥96.0%; 96.0-104.0% (AT)
• Empirical Formula (Hill Notation): C4H8F3N · HCl

DETAILS

Sigma Aldrich - 725838

Packaging
500 mg in glass bottle