3-fluoro-4-hydroxybenzonitrile

• ChemBase ID: 19143
• Molecular Formular: C7H4FNO
• Molecular Mass: 137.1111632
• Monoisotopic Mass: 137.02769197
• SMILES: C(#N)c1cc(c(cc1)O)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C7H4FNO/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H
• InChIKey: DPSSSDFTLVUJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-hydroxybenzonitrile
• IUPAC Traditional name: 3-fluoro-4-hydroxybenzonitrile
• Synonyms: 4-Cyano-2-fluorophenol; 3-Fluoro-4-hydroxybenzonitrile; 3-Fluoro-4-hydroxybenzonitrile; 3-氟-4-羟基苯腈

Database IDs

• CAS Number: 405-04-9
• EC Number: None
• MDL Number: MFCD00215834
• PubChem SID: 160982450
• PubChem CID: 2782944

CALCULATED PROPERTIES

• Acid pKa: 6.7815857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6465272
• LogD (pH = 7.4): 0.9707398
• Log P: 1.6684786
• Molar Refractivity: 33.9769 cm^3
• Polarizability: 12.481871 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-133°C; 133-135°C
• Hydrophobicity(logP): 1.568

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/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: 26-36/37
• TSCA Listed: false; 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%; 98%