1,4-difluorobutane

• ChemBase ID: 11914
• Molecular Formular: C4H8F2
• Molecular Mass: 94.1031264
• Monoisotopic Mass: 94.0594067
• SMILES: C(CCCF)F
• Canonical SMILES: FCCCCF
• InChI: InChI=1S/C4H8F2/c5-3-1-2-4-6/h1-4H2
• InChIKey: CXHPKSYTQFAXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-difluorobutane
• IUPAC Traditional name: butane, 1,4-difluoro-
• Synonyms: 1,4-Difluorobutane; 1,4-Difluorobutane 97%

Database IDs

• CAS Number: 372-90-7
• MDL Number: MFCD01740905
• PubChem SID: 160975221
• PubChem CID: 9753

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.1508269
• LogD (pH = 7.4): 1.1508269
• Log P: 1.1508269
• Molar Refractivity: 20.6794 cm^3
• Polarizability: 7.6524644 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%