2-fluoro-6-hydroxybenzonitrile

• ChemBase ID: 11776
• Molecular Formular: C7H4FNO
• Molecular Mass: 137.1111632
• Monoisotopic Mass: 137.02769197
• SMILES: c1ccc(c(c1O)C#N)F
• Canonical SMILES: N#Cc1c(O)cccc1F
• InChI: InChI=1S/C7H4FNO/c8-6-2-1-3-7(10)5(6)4-9/h1-3,10H
• InChIKey: YEBHNFDMNFHZFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-hydroxybenzonitrile
• IUPAC Traditional name: 2-fluoro-6-hydroxybenzonitrile
• Synonyms: 2-Cyano-3-fluorophenol; 2-Fluoro-6-hydroxybenzonitrile 99%; 2-Fluoro-6-hydroxybenzonitrile; 2-Fluoro-6-hydroxybenzonitrile; 2-氟-6-羟基苯甲腈

Database IDs

• CAS Number: 140675-43-0
• EC Number: 000-000-0
• MDL Number: MFCD03428592
• Beilstein Number: 8403914
• PubChem SID: 160975083
• PubChem CID: 2783216

CALCULATED PROPERTIES

• Acid pKa: 7.3229795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6620501
• LogD (pH = 7.4): 1.3312849
• Log P: 1.6684786
• Molar Refractivity: 33.9769 cm^3
• Polarizability: 12.485412 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C; 154-158°C; 154-158°C; 155-157°C
• Hydrophobicity(logP): 1.768

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• 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%; 99%