2,3,4,5-tetrafluorobenzonitrile

• ChemBase ID: 8044
• Molecular Formular: C7HF4N
• Molecular Mass: 175.0831528
• Monoisotopic Mass: 175.00451192
• SMILES: N#Cc1cc(F)c(c(c1F)F)F
• Canonical SMILES: N#Cc1cc(F)c(c(c1F)F)F
• InChI: InChI=1S/C7HF4N/c8-4-1-3(2-12)5(9)7(11)6(4)10/h1H
• InChIKey: GLTGXIGJLCSEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrafluorobenzonitrile
• IUPAC Traditional name: 2,3,4,5-tetrafluorobenzonitrile
• Synonyms: 2,3,4,5-Tetrafluorobenzonitrile; 2,3,4,5-Tetrafluorobenzonitrile; 2,3,4,5-四氟苯甲腈

Database IDs

• CAS Number: 16582-93-7
• MDL Number: MFCD00040187
• Beilstein Number: 3092489
• PubChem SID: 160971351
• PubChem CID: 600224

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4001498
• LogD (pH = 7.4): 2.4001498
• Log P: 2.4001498
• Molar Refractivity: 32.6452 cm^3
• Polarizability: 11.440466 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 164-165°C; 164-165°C
• Flash Point: 70°C; 70°C(158°F)
• Density: 1.463
• Refractive Index: 1.456; 1.4560

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319-H227
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%