3-Bromo-5-fluorobenzonitrile

C₇H₃BrFNCAS 179898-34-1200.01 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

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled10% of notifiers
H301 Toxic if swallowed40% of notifiers
H302 Harmful if swallowed60% of notifiers
H311 Toxic in contact with skin40% of notifiers
H312 Harmful in contact with skin60% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation80% of notifiers
H331 Toxic if inhaled40% of notifiers
H332 Harmful if inhaled60% of notifiers
H335 May cause respiratory irritation70% of notifiers

Aggregated from 10 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, P301+P317, 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

179898-34-1

SMILES

N#Cc1cc(F)cc(Br)c1

InChIKey

IADLVSLZPQYXIF-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

3 names

Benzonitrile, 3-bromo-5-fluoro-
3-Fluoro-5-bromobenzonitrile
3-Cyano-5-fluoro-1-bromo-benzene

Work with 3-Bromo-5-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

5-Bromobenzene-1,3-dicarbonitrile160892-07-968 % similar 3,5-Dicyanofluorobenzene453565-55-468 % similar 3,5-Difluorobenzonitrile64248-63-168 % similar 3,5-Dibromobenzonitrile97165-77-068 % similar 1,3-Dibromo-5-fluorobenzene1435-51-456 % similar 1-Bromo-3,5-difluorobenzene461-96-156 % similar 3-Amino-5-fluorobenzonitrile210992-28-255 % similar 3-Fluoro-5-methylbenzonitrile216976-30-655 % 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 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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