CAS 186590-01-2 4-Fluoro-2-hydroxybenzonitrile (HCID 11029901)

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Basic information

CAS: 186590-01-2
Standard SMILES: N#Cc1ccc(F)cc1O
InChIKey: ZAYFMRICIYQIAP-UHFFFAOYSA-N
Molecular formula: C7H4FNO
Average molar mass: 137.11 g/mol
Monoisotopic mass: 137.02769197

Names & identifiers

Preferred name: 4-Fluoro-2-hydroxybenzonitrile
IUPAC: 4-fluoro-2-hydroxybenzonitrile
English name: 4-fluoro-2-hydroxybenzonitrile
Molecular formula: C7H4FNO
Molecular weight: 137.11

Names & synonyms

4-FLUORO-2-HYDROXYBENZONITRILE186590-01-2DTXSID70452436RefChem:292770DTXCID60403255866-769-7Benzonitrile, 4-fluoro-2-hydroxy-MFCD131854874-fluoro-2-hydroxy-benzonitrileSCHEMBL2525720CL8212AKOS015856126

Show more names

4-Fluoro-2-hydroxybenzonitrile 98%4-Fluorosalicylonitrile, 2-Cyano-5-fluorophenol

DS-9370MB13366SY108194CS-00440382-CYANO-5-FLUOROPHENOLZAYFMRICIYQIAA4128FT-0714098

Database identifiers

CAS: 186590-01-2
PubChem CID: 11029901
DTXSID: DTXSID70452436
EC Number: 866-769-7
Nikkaji: J833.227D

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 44 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 162

Physicochemical properties

Boiling point: 266.5 · 266.5±25.0 °C(Predicted)
Density: 1.34 · 1.34±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 6.17 · 6.17±0.10(Predicted)
Appearance: Off-white to light brown Solid
InChI: InChI=1S/C7H4FNO/c8-6-2-1-5(4-9)7(10)3-6/h1-3,10H
InChIKey: ZAYFMRICIYQIAP-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C=C1O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2926907090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses2-Cyano-5-fluorophenol is used in the study of substituent effect on fluorobenzene derivatives on cytochrome P 450-catalyzed hydroxylation at adjacent ortho aromatic carbon center.