3-Chloro-2-fluorobenzonitrile

C₇H₃ClFNCAS 94087-40-8155.56 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₇H₃ClFN
Molar mass: 155.56 g/mol
Exact mass: 154.9938 Da
logP: 2.35Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed10.4% of notifiers
H311 Toxic in contact with skin12.5% of notifiers
H312 Harmful in contact with skin85.4% of notifiers
H315 Causes skin irritation16.7% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H332 Harmful if inhaled93.8% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, P501

Identifiers

CAS number

94087-40-8

SMILES

N#Cc1cccc(Cl)c1F

InChIKey

CHKLNKWJIDQKFV-UHFFFAOYSA-N

InChI

InChI=1S/C7H3ClFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3H

Weigh it out

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

Names and synonyms

2 names

Benzonitrile, 3-chloro-2-fluoro-
2-Fluoro-3-chlorobenzonitrile

Work with 3-Chloro-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

2-Chlorobenzonitrile873-32-565 % similar 2,3-Difluorobenzonitrile21524-39-062 % similar 2,4-Dichloro-3-fluorobenzonitrile161612-68-661 % similar 2,3-Dichlorobenzonitrile6574-97-659 % similar 1,3-Dichloro-2-fluorobenzene2268-05-556 % similar 2-Amino-3-chlorobenzonitrile53312-77-955 % similar 3-Chloro-2-methylbenzonitrile54454-12-555 % similar 2-Fluoro-3-(trifluoromethyl)benzonitrile146070-35-155 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chloro-3-fluorobenzonitrile110888-15-8 3-Chloro-4-fluorobenzonitrile117482-84-5 3-Chloro-5-fluorobenzonitrile327056-73-5 5-Chloro-2-fluorobenzonitrile57381-34-7 4-Chloro-2-fluorobenzonitrile57381-51-8 2-Chloro-5-fluorobenzonitrile57381-56-3 2-Chloro-4-fluorobenzonitrile60702-69-4 2-Chloro-6-fluorobenzonitrile668-45-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook