3-chloro-4-(trifluoromethoxy)benzonitrile

• ChemBase ID: 93109
• Molecular Formular: C8H3ClF3NO
• Molecular Mass: 221.5637296
• Monoisotopic Mass: 220.98552606
• SMILES: Clc1c(ccc(c1)C#N)OC(F)(F)F
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)OC(F)(F)F
• InChI: InChI=1S/C8H3ClF3NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H
• InChIKey: ITKCOGUNHYXLND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(trifluoromethoxy)benzonitrile
• IUPAC Traditional name: 3-chloro-4-(trifluoromethoxy)benzonitrile
• Synonyms: 3-Chloro-4-(trifluoromethoxy)benzonitrile; 3-Chloro-4-(trifluoromethoxy)benzonitrile; 3-氯-4-(三氟甲氧基)苯甲腈

Database IDs

• CAS Number: 129604-26-8
• MDL Number: MFCD01631557
• PubChem SID: 162079794
• PubChem CID: 2773846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8644984
• LogD (pH = 7.4): 3.8644984
• Log P: 3.8644984
• Molar Refractivity: 39.6547 cm^3
• Polarizability: 16.177301 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-41°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97+%