3-Fluoro-4-methoxybenzonitrile

C₈H₆FNOCAS 331-62-4151.14 g/mol

Open in Covalent MOL file

Aryl halide Ether Nitrile

Properties

Molecular formula: C₈H₆FNO
Molar mass: 151.14 g/mol
Exact mass: 151.0433 Da
Melting point: 96.5 °C
Boiling point: 96–98 °C (at 1.5 Torr)
logP: 1.71Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed33.3% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H311 Toxic in contact with skin16.7% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled16.7% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

331-62-4

SMILES

COc1ccc(C#N)cc1F

InChIKey

FEEOVAOEPGQDTJ-UHFFFAOYSA-N

InChI

InChI=1S/C8H6FNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

Benzonitrile, 3-fluoro-4-methoxy-
p-Anisonitrile, 3-fluoro-
4-Methoxy-3-fluorobenzonitrile

Work with 3-Fluoro-4-methoxybenzonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,4-Dimethoxybenzonitrile2024-83-170 % similar 3,4-Difluorobenzonitrile64248-62-063 % similar 3-Chloro-4-methoxybenzonitrile102151-33-760 % similar 3-Bromo-4-methoxybenzonitrile117572-79-960 % similar 3-Hydroxy-4-methoxybenzonitrile52805-46-660 % similar 4-Methoxy-3-trifluoromethylbenzonitrile261951-87-559 % similar 3-Methoxy-4-methylbenzonitrile3556-60-357 % similar 3-Ethoxy-4-methoxybenzonitrile60758-86-357 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Fluoro-4-methylphenyl isocyanate102561-42-2 2-Fluoro-5-methoxybenzonitrile127667-01-0 1-Fluoro-4-(isocyanatomethyl)benzene132740-43-3 5-Fluoro-2-methoxybenzonitrile189628-38-4 2-Fluoro-5-methylphenyl isocyanate190774-50-6 4-Fluoro-2-methoxybenzonitrile191014-55-8 4-Cyano-2-fluorobenzyl alcohol219873-06-0 4-Fluoro-3-methoxybenzonitrile243128-37-2

Elsewhere

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