4-bromo-2,3,5,6-tetrafluorobenzonitrile

• ChemBase ID: 94851
• Molecular Formular: C7BrF4N
• Molecular Mass: 253.9792128
• Monoisotopic Mass: 252.91502389
• SMILES: Fc1c(c(c(c(c1F)Br)F)F)C#N
• Canonical SMILES: N#Cc1c(F)c(F)c(c(c1F)F)Br
• InChI: InChI=1S/C7BrF4N/c8-3-6(11)4(9)2(1-13)5(10)7(3)12
• InChIKey: STJZOKCIEOTPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3,5,6-tetrafluorobenzonitrile
• IUPAC Traditional name: 4-bromo-2,3,5,6-tetrafluorobenzonitrile
• Synonyms: 4-Bromo-2,3,5,6-tetrafluorobenzonitrile 98%; 4-Bromo-2,3,5,6-tetrafluorobenzonitrile; 4-溴-2,3,5,6-四氟苯甲腈

Database IDs

• CAS Number: 17823-40-4
• MDL Number: MFCD00075282
• PubChem SID: 162081505; 24861221
• PubChem CID: 620140

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1689024
• LogD (pH = 7.4): 3.1689024
• Log P: 3.1689024
• Molar Refractivity: 40.268 cm^3
• Polarizability: 14.718707 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: BrC6F4CN

DETAILS

Sigma Aldrich - 344052

Packaging
5 g in glass bottle