3-Methyl-4-nitrobenzonitrile
Basic information
- CAS
96784-54-2- Standard SMILES
Cc1cc(C#N)ccc1[N+](=O)[O-]- InChIKey
IHVNKSXTJZNBQA-UHFFFAOYSA-N- Molecular formula
- C8H6N2O2
- Average molar mass
- 162.15 g/mol
- Monoisotopic mass
- 162.04292743
Names & identifiers
- Preferred name
- 3-Methyl-4-nitrobenzonitrile
- IUPAC
- 3-methyl-4-nitrobenzonitrile
- English name
- 3-Methyl-4-nitrobenzonitrile
- Molecular formula
- C8H6N2O2
- Molecular weight
- 162.15
Names & synonyms
3-Methyl-4-nitrobenzonitrile96784-54-2IHVNKSXTJZNBQA-UHFFFAOYSA-DTXSID70384248RefChem:94771DTXCID90335272619-245-5IHVNKSXTJZNBQA-UHFFFAOYSA-NInChI=1/C8H6N2O2/c1-6-4-7(5-9)2-3-8(6)10(11)12/h2-4H,1H3Benzonitrile, 3-methyl-4-nitro-MFCD000176154-Nitro-m-tolunitrile
Show more names
-METHYL-4-NITROBENZO4-Nitro-3-methylbenzonitrile3-Methyl-4-nitrobenzonitrile 97%5-Cyano-2-nitrotoluene, 4-Nitro-m-tolunitrile5-Cyano-2-nitrotoluene, 4-Cyano-2-methylnitrobenzene
3-Methyl-4-nitro-benzonitrile3-methyl-4-nitrobenzenecarbonitrile5-Cyano-2-nitrotolueneSCHEMBL1026558SCHEMBL16953147SBB058367TD1024AKOS006229595
Database identifiers
- CAS
96784-54-2- PubChem CID
- 2801434
- DTXSID
DTXSID70384248- EC Number
- 619-245-5
- Nikkaji
- J267.485H
Properties
Computed structural properties
- XLogP
- 2.6
- 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
- 81 · 81-83°C
- Boiling point
- 322.2 · 322.2±30.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Appearance
- White to light brown Solid
- Water Solubility
- Insoluble in water
- BRN
- 2443778 · 2443778
- CAS DataBase Reference
- 96784 · 96784-54-2(CAS DataBase Reference)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H331-H335
- Precautionary statements
- 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- T,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39-45-36
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
Danger
H301 (16.7%): 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (83.3%)
Safety data
- ridadr
- 3439
- hs_code
- 2926907090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS06
- hazard_code
- T,Xi
- hazard_note
- Toxic
- safety_code
- 26-36/37/39-45-36
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302-H312-H315-H319-H331-H335
- Precautionary statements
- P261-P280-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3-Methyl-4-nitrobenzonitrile is used to produce 4-amino-3-methyl-benzonitrile.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
24 records
Compound notes
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