3,5-difluoro-4-hydroxybenzonitrile

• ChemBase ID: 288859
• Molecular Formular: C7H3F2NO
• Molecular Mass: 155.1016264
• Monoisotopic Mass: 155.01827016
• SMILES: N#Cc1cc(F)c(O)c(F)c1
• Canonical SMILES: N#Cc1cc(F)c(c(c1)F)O
• InChI: InChI=1S/C7H3F2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
• InChIKey: XZNZJDPPWWFJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-hydroxybenzonitrile
• IUPAC Traditional name: 3,5-difluoro-4-hydroxybenzonitrile
• Synonyms: 3,5-Difluoro-4-hydroxybenzonitrile; 3,5-Difluoro-4-hydroxybenzonitrile; 3,5-二氟-4-羟基苯腈

Database IDs

• CAS Number: 2967-54-6
• MDL Number: MFCD09033181
• PubChem SID: 180674390
• PubChem CID: 10749406

CALCULATED PROPERTIES

• Acid pKa: 5.9476104
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6802264
• LogD (pH = 7.4): 0.45245296
• Log P: 1.8111806
• Molar Refractivity: 34.1933 cm^3
• Polarizability: 12.31407 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-208°C

Safety Information

• 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: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%