4-(trifluoromethoxy)benzonitrile

• ChemBase ID: 9190
• Molecular Formular: C8H4F3NO
• Molecular Mass: 187.1186696
• Monoisotopic Mass: 187.02449841
• SMILES: c1c(ccc(c1)C#N)OC(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H
• InChIKey: XWHIXOMWXCHJPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)benzonitrile
• IUPAC Traditional name: 4-(trifluoromethoxy)benzonitrile
• Synonyms: 4-(Trifluoromethoxy)benzonitrile; 4-(Trifluoromethoxy)benzonitrile 98%; 4-(Trifluoromethoxy)benzonitrile; p-Trifluoromethoxybenzonitrile; 4-(三氟甲氧基)苯甲腈

Database IDs

• CAS Number: 332-25-2
• EC Number: 206-363-3
• MDL Number: MFCD00039474
• Beilstein Number: 2832939
• PubChem SID: 24860691; 160972497
• PubChem CID: 67621

CALCULATED PROPERTIES

• Polarizability: 14.149611 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2604537
• LogD (pH = 7.4): 3.2604537
• Log P: 3.2604537
• Molar Refractivity: 34.8499 cm^3

PROPERTIES

Physical Property

• Boiling Point: 192-193 °C(lit.); 192-193°C; 195-196°C
• Flash Point: 181.4 °F; 82°C(179°F); 83 °C; 83°C
• Density: 1.285; 1.285 g/mL at 25 °C(lit.)
• Refractive Index: 1.452; 1.4520; n20/D 1.452(lit.)
• Hydrophobicity(logP): 2.928

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic/Harmful/Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39-45; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-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%; 98%
• Linear Formula: CF3OC6H4CN

DETAILS

Sigma Aldrich - 339857

Packaging
5 g in glass bottle