3-Fluorobenzonitrile
Properties
- Molecular formula
- C7H4FN
- Molar mass
- 121.11 g/mol
- Exact mass
- 121.0328 Da
- Melting point
- −16 °C
- Boiling point
- 182.5 °C
- logP
- 1.70Crippen estimate
- Polar surface area
- 23.8 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Danger
- H302 Harmful if swallowed95.8% of notifiers
- H311 Toxic in contact with skin12.5% of notifiers
- H315 Causes skin irritation95.8% of notifiers
- H318 Causes serious eye damage83.3% of notifiers
- H319 Causes serious eye irritation12.5% of notifiers
- H332 Harmful if inhaled10.4% of notifiers
- H335 May cause respiratory irritation93.8% 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, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
403-54-3SMILES
N#Cc1cccc(F)c1InChIKey
JZTPKAROPNTQQV-UHFFFAOYSA-NInChI
InChI=1S/C7H4FN/c8-7-3-1-2-6(4-7)5-9/h1-4HWeigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- Benzonitrile, 3-fluoro-
- Benzonitrile, m-fluoro-
- m-Fluorobenzonitrile
- m-Cyanofluorobenzene
- NSC 88310
- 3-Fluorobenzenenitrile
Work with 3-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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Isophthalonitrile626-17-568 % similar
3,5-Dicyanofluorobenzene453565-55-463 % similar
3,5-Difluorobenzonitrile64248-63-163 % similar
1-Ethynyl-3-fluorobenzene2561-17-356 % similar
3-Chlorobenzonitrile766-84-756 % similar
3-Cyanophenol873-62-156 % similar
3-Chloro-5-fluorobenzonitrile327056-73-555 % similar
3-Aminobenzonitrile2237-30-154 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.