2-Methyl-5-nitrobenzonitrile
Basic information
- CAS
939-83-3- Standard SMILES
Cc1ccc([N+](=O)[O-])cc1C#N- InChIKey
XOSDYLFXPMFRGF-UHFFFAOYSA-N- Molecular formula
- C8H6N2O2
- Average molar mass
- 162.15 g/mol
- Monoisotopic mass
- 162.04292744
Names & identifiers
- Preferred name
- 2-Methyl-5-nitrobenzonitrile
- IUPAC
- 2-methyl-5-nitrobenzonitrile
- English name
- 2-Methyl-5-nitrobenzonitrile
- Molecular formula
- C8H6N2O2
- Molecular weight
- 162.15
Names & synonyms
2-Methyl-5-nitrobenzonitrile939-83-3Benzonitrile, 2-methyl-5-nitro-5-Nitro-ortho-tolunitrileXOSDYLFXPMFRGF-UHFFFAOYSA-DTXSID20325444RefChem:88180DTXCID00276561625-431-7InChI=1/C8H6N2O2/c1-6-2-3-8(10(11)12)4-7(6)5-9/h2-4H,1H3XOSDYLFXPMFRGF-UHFFFAOYSA-N5-Nitro-o-tolunitrile
Show more names
AKOS BBS-000000384-Nitro-2-cyanotolueneMethyl-5-nitrobenzonitrile5-NITRO-2-METHYLBENZONITRILE2-Methyl-5-nitrobenzonitrile-98%2-Methyl-5-nitrobenzonitrile >2-methyl-5-nitro-benzenecarbonitrile
MFCD000170403-Cyano-4-methylnitrobenzene2-methyl-5-nitro-benzonitrile2-methyl-5-nitrobenzenecarbonitrileZINC25660952-Cyano-4-nitrotolueneNSC5074932methyl5nitrobenzonitrile
Database identifiers
- CAS
939-83-3- PubChem CID
- 350143
- DTXSID
DTXSID20325444- EC Number
- 625-431-7
- Nikkaji
- J62.875A
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 225
Physicochemical properties
- Melting point
- 103.5 · 103.5-107.5 °C (lit.)
- Boiling point
- 175 °C/10mmHg · 175°C/10mmHg(lit.)
- Density
- 1.3264 · 1.3264 (rough estimate)
- refractive index
- 1.577 · 1.5770 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- ethanol: soluble(lit.)
- form
- powder to crystal
- color
- White to Light yellow
- BRN
- 1947376 · 1947376
- InChI
- 1S/C8H6N2O2/c1-6-2-3-8(10(11)12)4-7(6)5-9/h2-4H,1H3
- InChIKey
- XOSDYLFXPMFRGF-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1C#N)[N+]([O-])=O
- CAS DataBase Reference
- 939 · 939-83-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (11.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Harmful
- safety_code
- 26-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
Chemistry & industry
Applications
Uses2-Methyl-5-nitrobenzonitrile was used in the preparation of 5-(2-methyl-5-nitrophenyl)-1H-tetrazole.
General Description2-Methyl-5-nitrobenzonitrile is an aralkyl nitrile. It is formed by nitration of o-toluonitrile with NO2+BF4-. Crystal structure of 2-methyl-5-nitrobenzonitrile is stabilized by van der Waals interactions.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
13 records
Compound notes
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