4,5-difluoro-2-hydroxybenzonitrile

• ChemBase ID: 93942
• Molecular Formular: C7H3F2NO
• Molecular Mass: 155.1016264
• Monoisotopic Mass: 155.01827016
• SMILES: N#Cc1c(cc(c(c1)F)F)O
• Canonical SMILES: N#Cc1cc(F)c(cc1O)F
• InChI: InChI=1S/C7H3F2NO/c8-5-1-4(3-10)7(11)2-6(5)9/h1-2,11H
• InChIKey: ROLMZTIHUMKEAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluoro-2-hydroxybenzonitrile
• IUPAC Traditional name: 4,5-difluoro-2-hydroxybenzonitrile
• Synonyms: 2-Cyano-4,5-difluorophenol; 4,5-Difluoro-2-hydroxybenzonitrile; 4,5-Difluoro-2-hydroxybenzonitrile; 4,5-二氟-2-羟基苯甲腈

Database IDs

• CAS Number: 186590-36-3
• EC Number: None
• MDL Number: MFCD08275287
• PubChem SID: 162080597
• PubChem CID: 23148985

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.7958597
• LogD (pH = 7.4): 1.2326285
• Log P: 1.8111806
• Molar Refractivity: 34.1933 cm^3
• Polarizability: 12.313416 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 6.941223
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 161-163°C

Safety Information

• Storage Warning: Irritant
• 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: 99%