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

• ChemBase ID: 93893
• Molecular Formular: C7H2F4N2
• Molecular Mass: 190.0977928
• Monoisotopic Mass: 190.01541095
• SMILES: Nc1c(c(c(c(c1F)F)C#N)F)F
• Canonical SMILES: N#Cc1c(F)c(F)c(c(c1F)F)N
• InChI: InChI=1S/C7H2F4N2/c8-3-2(1-12)4(9)6(11)7(13)5(3)10/h13H2
• InChIKey: ZFQKTZQBBRHWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,3,5,6-tetrafluorobenzonitrile
• IUPAC Traditional name: 4-amino-2,3,5,6-tetrafluorobenzonitrile
• Synonyms: 4-Amino-2,3,5,6-tetrafluorobenzonitrile; 4-Amino-2,3,5,6-tetrafluorobenzonitrile 99%; 4-氨基-2,3,5,6-四氟苯甲腈

Database IDs

• CAS Number: 17823-38-0
• EC Number: 241-783-0
• MDL Number: MFCD00007645
• PubChem SID: 24854902; 162080548
• PubChem CID: 87322

CALCULATED PROPERTIES

• Acid pKa: 12.716903
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5712237
• LogD (pH = 7.4): 1.5712218
• Log P: 1.5712239
• Molar Refractivity: 37.3456 cm^3
• Polarizability: 12.623906 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98 °C(lit.); 96-98°C

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: 26-37/39
• 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: 99%
• Linear Formula: H2NC6F4CN

DETAILS

Sigma Aldrich - 247944

Packaging
5 g in glass bottle