2-Fluoro-5-methoxybenzonitrile

C₈H₆FNOCAS 127667-01-0151.14 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: 82–84 °C
logP: 1.71Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled11.1% of notifiers
H301 Toxic if swallowed33.3% of notifiers
H302 Harmful if swallowed55.6% of notifiers
H311 Toxic in contact with skin77.8% of notifiers
H312 Harmful in contact with skin11.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled33.3% of notifiers
H332 Harmful if inhaled55.6% of notifiers
H335 May cause respiratory irritation44.4% of notifiers

Aggregated from 9 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

127667-01-0

SMILES

COc1ccc(F)c(C#N)c1

InChIKey

VBZLRHYLNXWZIU-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

2 names

Benzonitrile, 2-fluoro-5-methoxy-
2-Fluoro-5-(methyloxy)benzonitrile

Work with 2-Fluoro-5-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

2-Fluoro-4-methoxybenzonitrile94610-82-975 % similar 2,5-Dimethoxybenzonitrile5312-97-064 % similar 2-Amino-5-methoxybenzonitrile23842-82-262 % similar 2-Bromo-5-methoxybenzonitrile138642-47-460 % similar 2,4-Dimethoxybenzonitrile4107-65-759 % similar 1,2-Difluoro-4-methoxybenzene115144-40-658 % similar 2,6-Difluoro-4-methoxybenzonitrile123843-66-356 % similar 2-Fluoro-5-methylbenzonitrile64113-84-456 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Fluoro-4-methylphenyl isocyanate102561-42-2 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 3-Fluoro-4-methoxybenzonitrile331-62-4

Elsewhere

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