4-Bromo-2,5-difluorobenzonitrile

C₇H₂BrF₂NCAS 133541-45-4218.00 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₇H₂BrF₂N
Molar mass: 218.00 g/mol
Exact mass: 216.9339 Da
logP: 2.60Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

133541-45-4

SMILES

C1=C(C(=CC(=C1F)Br)F)C#N

InChIKey

YIEQHIRFLYNDKP-UHFFFAOYSA-N

InChI

InChI=1S/C7H2BrF2N/c8-5-2-6(9)4(3-11)1-7(5)10/h1-2H

Weigh it out

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

Work with 4-Bromo-2,5-difluorobenzonitrile

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

2,4,5-Trifluorobenzonitrile98349-22-565 % similar 1,4-Dibromo-2,5-difluorobenzene327-51-558 % similar 2,5-Difluoro-4-methylbenzonitrile1003708-66-455 % similar 4-Amino-2,5-difluorobenzonitrile112279-61-555 % similar 4-Chloro-2,5-difluorobenzonitrile135748-35-555 % similar 1-Bromo-2,4,5-trifluorobenzene327-52-654 % similar 4-Bromo-2-fluorobenzonitrile105942-08-353 % similar 4-Bromo-3-fluorobenzonitrile133059-44-653 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromo-2,6-difluorobenzonitrile123843-67-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook