2,3,5,6-tetrafluorobenzonitrile

• ChemBase ID: 97056
• Molecular Formular: C7HF4N
• Molecular Mass: 175.0831528
• Monoisotopic Mass: 175.00451192
• SMILES: Fc1c(c(c(cc1F)F)F)C#N
• Canonical SMILES: N#Cc1c(F)c(F)cc(c1F)F
• InChI: InChI=1S/C7HF4N/c8-4-1-5(9)7(11)3(2-12)6(4)10/h1H
• InChIKey: IOQMWOBRUDNEOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluorobenzonitrile
• IUPAC Traditional name: 2,3,5,6-tetrafluorobenzonitrile
• Synonyms: 4H-Perfluorobenzonitrile; 2,3,5,6-Tetrafluorobenzonitrile; 2,3,5,6-Tetrafluorobenzonitrile; 2,3,5,6-四氟苯甲腈

Database IDs

• CAS Number: 5216-17-1
• MDL Number: MFCD00012286
• Beilstein Number: 2331017
• PubChem SID: 24858303; 162083683
• PubChem CID: 297546

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: 11.444317 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-36°C; 33-36 °C(lit.); 33-36°C
• Boiling Point: 88-90 °C/45 mmHg(lit.); 88-90°C/45mm; 88-90°C/45mm
• Flash Point: 158 °F; 70 °C; 70°C; 70°C(158°F)

Safety Information

• Storage Warning: Toxic/Harmful
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1325; UN3439
• German water hazard class: 3
• Hazard Class: 4.1; 6.1
• Packing Group: 2; III
• Risk Statements: 20/21/22-36/37/38; 20/21/22-36/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H311-H302-H332-H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 97%
• Linear Formula: HC6F4CN