2,3-difluoro-4-hydroxybenzonitrile

• ChemBase ID: 11918
• Molecular Formular: C7H3F2NO
• Molecular Mass: 155.1016264
• Monoisotopic Mass: 155.01827016
• SMILES: C(#N)c1c(c(c(cc1)O)F)F
• Canonical SMILES: N#Cc1ccc(c(c1F)F)O
• InChI: InChI=1S/C7H3F2NO/c8-6-4(3-10)1-2-5(11)7(6)9/h1-2,11H
• InChIKey: UIJJJWADIVZXNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-4-hydroxybenzonitrile
• IUPAC Traditional name: 2,3-difluoro-4-hydroxybenzonitrile
• Synonyms: 2,3-Difluoro-4-hydroxybenzonitrile; 2,3-Difluoro-4-hydroxybenzonitrile; 2,3-二氟-4-羟基苯腈

Database IDs

• CAS Number: 126162-38-7
• MDL Number: MFCD00269596
• PubChem SID: 160975225
• PubChem CID: 2736978

CALCULATED PROPERTIES

• Acid pKa: 6.1122837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7172064
• LogD (pH = 7.4): 0.5685757
• Log P: 1.8111806
• Molar Refractivity: 34.1933 cm^3
• Polarizability: 12.312989 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147°C; 145-149°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 95%; 97%