2-chloro-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 7341
• Molecular Formular: C8H3ClF3N
• Molecular Mass: 205.5643296
• Monoisotopic Mass: 204.99061144
• SMILES: FC(F)(F)c1cc(C#N)c(cc1)Cl
• Canonical SMILES: N#Cc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H3ClF3N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H
• InChIKey: LCISFYAQKHOWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)benzonitrile
• Synonyms: 2-Chloro-5-trifluoromethylbenzonitrile; 2-Chloro-5-(trifluoromethyl)benzonitrile; 4-Chloro-3-cyanobenzotrifluoride; 2-Chloro-5-(trifluoromethyl)benzonitrile 98%; 4-Chloro-3-cyanobenzotrifluoride; 2-chloro-5-(trifluoromethyl)benzonitrile; 2-氯-5-(三氟甲基)苯甲腈

Database IDs

• CAS Number: 328-87-0
• EC Number: 206-338-7
• MDL Number: MFCD00019742
• Beilstein Number: 1912184
• PubChem SID: 24862578; 160970648
• PubChem CID: 67604

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3112352
• LogD (pH = 7.4): 3.3112352
• Log P: 3.3112352
• Molar Refractivity: 42.5581 cm^3
• Polarizability: 15.369368 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37°C; 36-41°C; 38-42 °C(lit.); 40 - 41°C; 43-44°C
• Boiling Point: 108-109°C/10mm; 210-212 °C(lit.); 210-212°C; 210-212°C
• Flash Point: 101 °C; 101°C; 101°C(213°F); 213.8 °F
• Density: 1.481; 1.481 g/mL at 25 °C(lit.)
• Hydrophobicity(logP): 3.041

Safety Information

• Storage Warning: Irritant; IRRITANT, TOXIC
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Linear Formula: ClC6H3(CF3)CN

DETAILS

Sigma Aldrich - 365793

Packaging
1, 5 g in glass bottle