3-Fluoro-2-nitrobenzonitrile

C₇H₃FN₂O₂CAS 1000339-52-5166.11 g/mol

Open in Covalent MOL file

Aryl halide Nitrile Nitro

Properties

Molecular formula: C₇H₃FN₂O₂
Molar mass: 166.11 g/mol
Exact mass: 166.0179 Da
logP: 1.61Crippen estimate
Polar surface area: 66.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H331 Toxic if inhaled50% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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, 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

1000339-52-5

SMILES

N#Cc1cccc(F)c1[N+](=O)[O-]

InChIKey

QKPJBJJXAQKHSR-UHFFFAOYSA-N

InChI

InChI=1S/C7H3FN2O2/c8-6-3-1-2-5(4-9)7(6)10(11)12/h1-3H

Weigh it out

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

Names and synonyms

1 names

Benzonitrile, 3-fluoro-2-nitro-

Work with 3-Fluoro-2-nitrobenzonitrile

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

1,3-Difluoro-2-nitrobenzene19064-24-566 % similar 1-Chloro-3-fluoro-2-nitrobenzene64182-61-257 % similar 1-Bromo-3-fluoro-2-nitrobenzene886762-70-557 % similar 2-Nitrobenzonitrile612-24-856 % similar 3,5-Difluoro-4-nitrobenzonitrile1123172-88-255 % similar 3-Fluoro-2-nitrophenol385-01-355 % similar 3-Fluoro-2-nitrobenzenamine567-63-555 % similar 3-Nitrophthalonitrile51762-67-554 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Fluoro-3-nitrobenzonitrile1009-35-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook