2-[3,5-bis(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 9493
• Molecular Formular: C10H5F6N
• Molecular Mass: 253.1438192
• Monoisotopic Mass: 253.03261849
• SMILES: c1(cc(cc(c1)CC#N)C(F)(F)F)C(F)(F)F
• Canonical SMILES: N#CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H5F6N/c11-9(12,13)7-3-6(1-2-17)4-8(5-7)10(14,15)16/h3-5H,1H2
• InChIKey: YXGWYBUKRTYHJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[3,5-bis(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 3,5-Bis(trifluoromethyl)phenylacetonitrile; 3,5-Bis(trifluoromethyl)benzyl cyanide; 5-(Cyanomethyl)-alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-m-xylene; 3,5-Bis(trifluoromethyl)phenylacetonitrile 98%; 3,5-Bis(trifluoromethyl)phenylacetonitrile; 3,5-Bis(trifluoromethyl)benzyl cyanide; 2-(3,5-Bis(trifluoromethyl)phenyl)acetonitrile; 3,5-双(三氟甲基)苯乙腈; 3,5-二(三氟甲基)苯乙腈

Database IDs

• CAS Number: 85068-32-2
• EC Number: 285-294-0
• MDL Number: MFCD00009904
• Beilstein Number: 6810362
• PubChem SID: 160972800; 24855971
• PubChem CID: 603657

CALCULATED PROPERTIES

• Acid pKa: 13.1796465
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.42464
• LogD (pH = 7.4): 3.4246392
• Log P: 3.42464
• Molar Refractivity: 48.2923 cm^3
• Polarizability: 16.65465 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.42; 1.42 g/mL at 25 °C(lit.); 1.420
• Refractive Index: 1.4234; n20/D 1.4234(lit.)

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 26-37/39; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: (CF3)2C6H3CH2CN

DETAILS

Sigma Aldrich - 263427

Packaging
5 g in glass bottle