Basic information
- Standard SMILES
N#CCc1ccc([N+](=O)[O-])cc1- InChIKey
PXNJGLAVKOXITN-UHFFFAOYSA-N- Molecular formula
- C8H6N2O2
- Average molar mass
- 162.15 g/mol
Names & identifiers
- Preferred name
- p-Nitrophenylacetonitrile
- IUPAC
- 2-(4-nitrophenyl)acetonitrile
- English name
- Benzeneacetonitrile, 4-nitro-, radical ion(1-) (9CI)
- Molecular formula
- C8H6N2O2
- Molecular weight
- 162.15
Names & synonyms
p-NitrophenylacetonitrileRefChem:1001364-Nitrophenylacetonitrile555-21-52-(4-nitrophenyl)acetonitrile4-Nitrobenzyl cyanidep-Nitrobenzyl cyanideBenzeneacetonitrile, 4-nitro-4-Nitrobenzeneacetonitrilep-NitrobenzylcyanideAcetonitrile, (p-nitrophenyl)-(p-Nitrophenyl)acetonitrile
Show more names
Benzeneacetonitrile, 4-nitro-, radical ion(1-) (9CI)
(4-nitrophenyl)acetonitrilep-NitrobenzeneacetonitrileNSC 5396p-Nitro-.alpha.-tolunitrileMFCD000073724-Nitrobenzyl nitrile(p-Nitrobenzene)acetonitrile086Q9Q6WOT
Database identifiers
- CAS
34512-13-5- UNII
- 086Q9Q6WOT
- EC Number
- 209-085-0
- Nikkaji
- J10.626G
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 205
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
LogP1.37
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 20% (2 of 10) of reports.
Danger
H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]
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, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzeneacetonitrile, 4-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (20%)
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetonitrile, 4-nitro-: INACTIVE
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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