2-Nitro-4-(trifluoromethyl)benzeneacetonitrile
Properties
- Molecular formula
- C9H5F3N2O2
- Molar mass
- 230.15 g/mol
- Exact mass
- 230.0303 Da
- Melting point
- 37–38 °C
- Boiling point
- 134–138 °C
- logP
- 2.68Crippen estimate
- Polar surface area
- 66.9 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 2
Hazards
Danger
- H302 Harmful if swallowed100% of notifiers
- H311 Toxic in contact with skin80% of notifiers
- H312 Harmful in contact with skin20% 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 irritation20% of notifiers
Aggregated from 5 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, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
13544-06-4SMILES
N#CCc1ccc(C(F)(F)F)cc1[N+](=O)[O-]InChIKey
CSRSFUABKGQLSY-UHFFFAOYSA-NInChI
InChI=1S/C9H5F3N2O2/c10-9(11,12)7-2-1-6(3-4-13)8(5-7)14(15)16/h1-2,5H,3H2Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
5 names
- Benzeneacetonitrile, 2-nitro-4-(trifluoromethyl)-
- Acetonitrile, (α,α,α-trifluoro-2-nitro-p-tolyl)-
- 4-Trifluoromethyl-2-nitrobenzeneacetonitrile
- (2-Nitro-4-trifluoromethylphenyl)acetonitrile
- 2-[2-Nitro-4-(trifluoromethyl)phenyl]acetonitrile
Work with 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile
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
2-Nitro-4-(trifluoromethyl)benzyl chloride225656-59-765 % similar
2-Nitro-4-(trifluoromethyl)benzonitrile778-94-961 % similar
2-Nitrobenzeneacetonitrile610-66-259 % similar
(2-Nitro-4-trifluorobenzyl)acetic acid1735-91-758 % similar
2,5-Bis(trifluoromethyl)nitrobenzene320-88-757 % similar
2-Fluoro-4-(trifluoromethyl)benzeneacetonitrile239087-11-756 % similar
4-Fluoro-3-nitrobenzotrifluoride367-86-256 % similar
N-[2-Nitro-4-(trifluoromethyl)phenyl]pyrrolidine40832-82-455 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.