2-Fluoro-4-cyanobenzyl bromide

C₈H₅BrFNCAS 105942-09-4214.04 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Nitrile

Properties

Molecular formula: C₈H₅BrFN
Molar mass: 214.04 g/mol
Exact mass: 212.9589 Da
logP: 2.59Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed33.3% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H314 Causes severe skin burns and eye damage66.7% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H332 Harmful if inhaled33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P332+P317, P337+P317, P362+P364, P363, P405, P501

Identifiers

CAS number

105942-09-4

SMILES

C1=CC(=C(C=C1C#N)F)CBr

InChIKey

ZESZAIOGACKOMB-UHFFFAOYSA-N

InChI

InChI=1S/C8H5BrFN/c9-4-7-2-1-6(5-11)3-8(7)10/h1-3H,4H2

Weigh it out

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

Names and synonyms

1 names

4-(Bromomethyl)-3-fluorobenzonitrile

Work with 2-Fluoro-4-cyanobenzyl bromide

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-Cyano-2-fluorobenzyl alcohol219873-06-067 % similar 3,4-Difluorobenzonitrile64248-62-058 % similar 4-Bromo-3-fluorobenzonitrile133059-44-656 % similar 2-Fluoro-1,4-benzenedicarbonitrile1897-53-655 % similar 2,4-Difluorobenzyl bromide23915-07-355 % similar 4-Bromo-2-fluorobenzyl bromide76283-09-553 % similar 4-Chloro-3-fluorobenzonitrile110888-15-851 % similar 3-Fluoro-4-methylbenzonitrile170572-49-351 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(4-Bromo-2-fluorophenyl)acetonitrile114897-91-5 7-Bromo-4-fluoro-1H-indole292636-09-0 2-Cyano-5-fluorobenzyl bromide421552-12-7 3-Fluoro-4-bromoobenzyl cyanide499983-13-0 2-(3-Bromo-4-fluorophenyl)acetonitrile501420-63-9

Elsewhere

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