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Sigma-Aldrich

2-Fluoro-4-hydroxybenzonitrile

99%

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About This Item

Linear Formula:
FC6H3(OH)CN
CAS Number:
82380-18-5
Molecular Weight:
137.11
Beilstein:
4741066
MDL number:
MFCD00192177
UNSPSC Code:
12352100
PubChem Substance ID:
24866150
EC Index Number:
422-810-7

Assay

99%

mp

123-125 °C (lit.)

SMILES string

Oc1ccc(C#N)c(F)c1

InChI

1S/C7H4FNO/c8-7-3-6(10)2-1-5(7)4-9/h1-3,10H

InChI key

REIVHYDACHXPNH-UHFFFAOYSA-N

General description

2-Fluoro-4-hydroxybenzonitrile is a planar molecule. Its mol­ecules are arranged in linear chains via weak intermolecular O-HN hydrogen bonds.

Application

2-Fluoro-4-hydroxybenzonitrile may be used in the synthesis of 4-cyano-3-fluorophenyl 4-(hexadecyloxy) benzoate.

Signal Word

Danger

Hazard Statements

H302,H318,H411

Hazard Classifications

Acute Tox. 4 Oral - Aquatic Chronic 2 - Eye Dam. 1

Storage Class Code

11 - Combustible Solids

WGK

WGK 2

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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2-Fluoro-4-hydroxybenzonitrile.
Song X-Y, et al.
Acta Crystallographica Section E, Structure Reports Online, 60(11), 1919-1920 (2004)
M K Usha et al.
Acta crystallographica. Section E, Structure reports online, 70(Pt 3), o244-o244 (2014-04-26)
In the title compound, C30H40FNO3, the dihedral angle between the benzene rings is 57.76 (7)°. The alkyl chain adopts an all-trans conformation. In the crystal, mol-ecules are linked by pairs of C-H⋯O hydrogen bonds, forming inversion dimers.

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