3-bromo-5-(trifluoromethoxy)benzonitrile

• ChemBase ID: 94942
• Molecular Formular: C8H3BrF3NO
• Molecular Mass: 266.0147296
• Monoisotopic Mass: 264.93501038
• SMILES: Brc1cc(cc(c1)OC(F)(F)F)C#N
• Canonical SMILES: N#Cc1cc(cc(c1)Br)OC(F)(F)F
• InChI: InChI=1S/C8H3BrF3NO/c9-6-1-5(4-13)2-7(3-6)14-8(10,11)12/h1-3H
• InChIKey: PQPKERBGCBHRJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethoxy)benzonitrile
• IUPAC Traditional name: 3-bromo-5-(trifluoromethoxy)benzonitrile
• Synonyms: 3-Bromo-5-cyano-alpha,alpha,alpha-trifluoroanisole; 3-Bromo-5-(trifluoromethoxy)benzonitrile; 3-Bromo-5-(trifluoromethoxy)benzonitrile, JRD; 3-溴-5-(三氟甲氧基)苯腈, JRD

Database IDs

• MDL Number: MFCD08458074
• PubChem SID: 162104937
• PubChem CID: 44717376

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0292063
• LogD (pH = 7.4): 4.0292063
• Log P: 4.0292063
• Molar Refractivity: 42.4727 cm^3
• Polarizability: 17.337915 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37°C; 35-37°C

Safety Information

• Storage Warning: Toxic/Harmful
• 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%