1-fluorobutane

• ChemBase ID: 9899
• Molecular Formular: C4H9F
• Molecular Mass: 76.1126632
• Monoisotopic Mass: 76.06882851
• SMILES: CCCCF
• Canonical SMILES: CCCCF
• InChI: InChI=1S/C4H9F/c1-2-3-4-5/h2-4H2,1H3
• InChIKey: FCBJLBCGHCTPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluorobutane
• IUPAC Traditional name: 1-fluorobutane
• Synonyms: 1-Fluorobutane; Butyl fluoride; 1-Fluorobutane

Database IDs

• CAS Number: 2366-52-1
• MDL Number: MFCD00039288
• PubChem SID: 160973206
• PubChem CID: 16908

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6964138
• LogD (pH = 7.4): 1.6964138
• Log P: 1.6964138
• Molar Refractivity: 20.4428 cm^3
• Polarizability: 7.7971168 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 31.9°C/745mm; 32°C/745mm
• Density: 0.776; 0.7761
• Refractive Index: 1.3419

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC9870

Cylinder - 1/4" NPT connection