2-hydroxy-5-(trifluoromethoxy)benzonitrile

• ChemBase ID: 296130
• Molecular Formular: C8H4F3NO2
• Molecular Mass: 203.1180696
• Monoisotopic Mass: 203.01941303
• SMILES: c1cc(c(cc1OC(F)(F)F)C#N)O
• Canonical SMILES: N#Cc1cc(ccc1O)OC(F)(F)F
• InChI: InChI=1S/C8H4F3NO2/c9-8(10,11)14-6-1-2-7(13)5(3-6)4-12/h1-3,13H
• InChIKey: GOAVRYAOBXORSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(trifluoromethoxy)benzonitrile
• IUPAC Traditional name: 2-hydroxy-5-(trifluoromethoxy)benzonitrile
• Synonyms: 2-Hydroxy-5-(trifluoromethoxy)benzonitrile; 2-羟基-5-(三氟甲氧基)苯腈

Database IDs

• CAS Number: 875664-40-7
• MDL Number: MFCD04973781
• PubChem SID: 180681661
• PubChem CID: 24721643

CALCULATED PROPERTIES

• Acid pKa: 8.210305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.956049
• LogD (pH = 7.4): 2.8948715
• Log P: 2.9568882
• Molar Refractivity: 36.8308 cm^3
• Polarizability: 14.877629 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-90°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%