3-Bromo-4-fluorobenzonitrile

C₇H₃BrFNCAS 79630-23-2200.01 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
logP: 2.46Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed96% of notifiers
H312 Harmful in contact with skin96% of notifiers
H315 Causes skin irritation98% of notifiers
H319 Causes serious eye irritation98% of notifiers
H332 Harmful if inhaled96% of notifiers
H335 May cause respiratory irritation96% of notifiers

Aggregated from 50 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

79630-23-2

SMILES

N#Cc1ccc(F)c(Br)c1

InChIKey

JKCYKISVUIVZCS-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

3 names

Benzonitrile, 3-bromo-4-fluoro-
4-Fluoro-3-bromobenzonitrile
4-Cyano-1-fluoro-2-bromobenzene

Work with 3-Bromo-4-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

3,4-Difluorobenzonitrile64248-62-064 % similar 3-Chloro-4-fluorobenzonitrile117482-84-556 % similar 4-Fluoro-3-methylbenzonitrile185147-08-456 % similar 3-Bromo-4-hydroxybenzonitrile2315-86-856 % similar 3-Bromo-4-methylbenzonitrile42872-74-256 % similar 4-Amino-3-bromobenzonitrile50397-74-556 % similar 3-Amino-4-fluorobenzonitrile859855-53-156 % similar 3-Bromo-4-chlorobenzonitrile948549-53-956 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromo-2-fluorobenzonitrile105942-08-3 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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook