4-trifluoromethanesulfonylbenzonitrile

• ChemBase ID: 22218
• Molecular Formular: C8H4F3NO2S
• Molecular Mass: 235.1830696
• Monoisotopic Mass: 234.99148403
• SMILES: c1c(ccc(c1)C#N)S(=O)(=O)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C8H4F3NO2S/c9-8(10,11)15(13,14)7-3-1-6(5-12)2-4-7/h1-4H
• InChIKey: UHCGSMMNICMDIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-trifluoromethanesulfonylbenzonitrile
• IUPAC Traditional name: 4-trifluoromethanesulfonylbenzonitrile
• Synonyms: 4-(Trifluoromethylsulphonyl)benzonitrile; 4-(Trifluoromethanesulfonyl)benzonitrile; 4-(Trifluoromethylsulfonyl)benzonitrile; 4-(Trifluoromethylsulfonyl)benzonitrile; 4-(三氟甲基磺酰基)苯甲腈

Database IDs

• CAS Number: 312-21-0
• MDL Number: MFCD01631631
• PubChem SID: 160985525
• PubChem CID: 2777824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7780612
• LogD (pH = 7.4): 2.7780612
• Log P: 2.7780612
• Molar Refractivity: 45.6132 cm^3
• Polarizability: 17.720102 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-92°C; 87-94°C; 90-91°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%; 98%