4-Bromo-2-fluorobenzonitrile

C₇H₃BrFNCAS 105942-08-3200.01 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₇H₃BrFN
Molar mass: 200.01 g/mol
Exact mass: 198.9433 Da
Melting point: 71–73 °C
logP: 2.46Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed98.1% of notifiers
H312 Harmful in contact with skin90.6% of notifiers
H315 Causes skin irritation90.6% of notifiers
H319 Causes serious eye irritation90.6% of notifiers
H332 Harmful if inhaled90.6% of notifiers
H335 May cause respiratory irritation88.7% of notifiers

Aggregated from 53 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

105942-08-3

SMILES

N#Cc1ccc(Br)cc1F

InChIKey

HGXWRDPQFZKOLZ-UHFFFAOYSA-N

InChI

InChI=1S/C7H3BrFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H

Weigh it out

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

Names and synonyms

6 names

Benzonitrile, 4-bromo-2-fluoro-
2-Fluoro-4-bromobenzonitrile
4-Cyano-3-fluoro-1-bromobenzene
4-Bromo-6-fluorobenzonitrile
4-Bromo-2-fluorobenzenitrile
4-Bromo-2-fluorobenzonitril

Work with 4-Bromo-2-fluorobenzonitrile

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

4-Bromophthalonitrile70484-01-464 % similar 2-Fluoro-4-hydroxybenzonitrile82380-18-563 % similar 2-Fluoro-1,4-benzenedicarbonitrile1897-53-660 % similar 2,4-Difluorobenzonitrile3939-09-160 % similar 4-Bromo-2,6-difluorobenzonitrile123843-67-457 % similar 2-Fluoro-4-iodobenzonitrile137553-42-556 % similar 4-Bromo-2-chlorobenzonitrile154607-01-956 % similar 4-Bromo-2-hydroxybenzonitrile288067-35-656 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromo-3-fluorobenzonitrile133059-44-6 5-Bromo-2-fluorobenzonitrile179897-89-3 3-Bromo-5-fluorobenzonitrile179898-34-1 2-Bromo-4-fluorobenzonitrile36282-26-5 2-Bromo-3-fluorobenzonitrile425379-16-4 2-Bromo-5-fluorobenzonitrile57381-39-2 2-Bromo-6-fluorobenzonitrile79544-27-7 3-Bromo-4-fluorobenzonitrile79630-23-2

Elsewhere

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