2,2,3,3,4,4,4-heptafluorobutan-1-amine

• ChemBase ID: 6520
• Molecular Formular: C4H4F7N
• Molecular Mass: 199.0700824
• Monoisotopic Mass: 199.02319667
• SMILES: C(N)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: NCC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C4H4F7N/c5-2(6,1-12)3(7,8)4(9,10)11/h1,12H2
• InChIKey: WBGBQSRNXPVFDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,4-heptafluorobutan-1-amine
• IUPAC Traditional name: 2,2,3,3,4,4,4-heptafluorobutan-1-amine
• Synonyms: 2,2,3,3,4,4,4-Heptafluorobutylamine; 2,2,3,3,4,4,4-Heptafluorobutylamine; 2,2,3,3,4,4,4-Heptafluorobutylamine; 1H,1H-Perfluorobutylamine 97%; 2,2,3,3,4,4,4-七氟丁基胺

Database IDs

• CAS Number: 374-99-2
• EC Number: 206-780-0
• MDL Number: MFCD00014817
• Beilstein Number: 1761906
• PubChem SID: 160969827
• PubChem CID: 67807

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.124531806
• LogD (pH = 7.4): 1.4405493
• Log P: 1.7309228
• Molar Refractivity: 24.7049 cm^3
• Polarizability: 9.44986 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-71°C; 70-71°C
• Flash Point: 208.4 °F; 98 °C; none°C
• Density: 1.304; 1.456 g/mL at 25 °C; 1.493
• Refractive Index: 1.304; 1.3040; 1.4930

Safety Information

• Storage Warning: Corrosive; IRRITANT-HARMFUL, TOXIC
• RTECS: EO5190000
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C4H4F7N

DETAILS

Sigma Aldrich - 730254

Packaging
1, 5 g in glass bottle