2-fluoro-4-hydroxybenzonitrile

• ChemBase ID: 7487
• Molecular Formular: C7H4FNO
• Molecular Mass: 137.1111632
• Monoisotopic Mass: 137.02769197
• SMILES: C(#N)c1c(cc(cc1)O)F
• Canonical SMILES: N#Cc1ccc(cc1F)O
• InChI: InChI=1S/C7H4FNO/c8-7-3-6(10)2-1-5(7)4-9/h1-3,10H
• InChIKey: REIVHYDACHXPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-hydroxybenzonitrile
• IUPAC Traditional name: 2-fluoro-4-hydroxybenzonitrile
• Synonyms: 3-Fluoro-4-cyanophenol; 3-Fluoro-4-cyanophenol; 4-Cyano-3-fluorophenol; 2-Fluoro-4-hydroxybenzonitrile 99%; 4-Cyano-3-fluorophenol; 2-Fluoro-4-hydroxybenzonitrile; 2-Fluoro-4-hydroxybenzonitrile; 2-氟-4-羟基苯甲腈; 2-氟-4-羟基苯腈

Database IDs

• CAS Number: 405-04-9; 82380-18-5
• EC Number: 422-810-7
• MDL Number: MFCD00192177
• Beilstein Number: 4741066
• PubChem SID: 160970794; 24866150
• PubChem CID: 2734675

CALCULATED PROPERTIES

• Acid pKa: 7.0274963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6558634
• LogD (pH = 7.4): 1.1493741
• Log P: 1.6684786
• Molar Refractivity: 33.9769 cm^3
• Polarizability: 12.482718 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125 °C(lit.); 123-125°C; 123-126°C; 123-126°C; 124 - 125°C
• Density: 1.450
• Hydrophobicity(logP): 1.844

Safety Information

• Storage Warning: Harmful/Corrosive/Store under Argon; IRRITANT
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 22-41-51/53
• Safety Statements: 22-26-39-61; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318-H411-H401; H302-H318-H411
• GHS Precautionary statements: P273-P280-P305 + P351 + P338; P280-P301+P310-P305+P351+P338-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: FC6H3(OH)CN

DETAILS

Sigma Aldrich - 417440

Packaging
5 g in glass bottle