Basic information
- CAS
939-79-7- Standard SMILES
Cc1ccc(C#N)cc1[N+](=O)[O-]- InChIKey
KOFBNBCOGKLUOM-UHFFFAOYSA-N- Molecular formula
- C8H6N2O2
- Average molar mass
- 162.15 g/mol
- Monoisotopic mass
- 162.04292743
Names & identifiers
- Preferred name
- 4-Methyl-3-nitrobenzonitrile
- IUPAC
- 4-methyl-3-nitrobenzonitrile
- English name
- 4-Methyl-3-nitrobenzonitrile
- Molecular formula
- C8H6N2O2
- Molecular weight
- 162.15
Names & synonyms
4-Methyl-3-nitrobenzonitrile939-79-7DTXSID70343370RefChem:525251DTXCID30294450629-158-43-nitro-4-methylbenzonitrile3-Nitro-p-tolunitrile4-Methyl-3-nitro-benzonitrile4-Cyano-2-nitrotolueneMFCD000314824-methyl-3-nitrobenzenecarbonitrile
Show more names
3-Niro-4-methylbenzonitrile4-Methy-3-Nitro benzonitrile4-Methyl-3-nitrobenzonitrile>4-Methyl-3-nitrobenzonitrile,98%3-Nitro-p-tolunitrile 4-Cyano-2-nitrotoluene
3-Nitro-4-methylbenzonitril4-methyl-3-nitro benzonitrileAC-4101SY017139Benzonitrile, 4-methyl-3-nitro-M1946AB-337/25021030FT-0601289
Database identifiers
- CAS
939-79-7- PubChem CID
- 589333
- DTXSID
DTXSID70343370- EC Number
- 629-158-4
- Nikkaji
- J1.249.585D
Properties
Computed structural properties
- XLogP
- 2.1
- 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
- 102 · 102-106 °C (lit.)
- Boiling point
- 171 °C · 171°C 12mm
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- Flash point
- 171 °C/12mm · 171°C/12mm
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Chloroform, Ethyl Acetate
- form
- Crystalline Powder
- color
- White to yellow to pale brown
- BRN
- 2047311 · 2047311
- InChI
- 1S/C8H6N2O2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,1H3
- InChIKey
- KOFBNBCOGKLUOM-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1[N+]([O-])=O)C#N
- CAS DataBase Reference
- 939 · 939-79-7(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
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 (12.8%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (12.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3439
- 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-Nitro-p-toluonitrile (cas# 939-79-7) is a compound useful in organic synthesis.
Uses4-Methyl-3-nitrobenzonitrile may be used in the synthesis of (E)-1-(4-cyano-2-nitrophenyl)-2-(4-(4-cyanophenoxy)phenyl)ethene and (E)-1-(4-fluorophenyl)-2-(4-cyano-2-nitrophenyl)ethene.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
Related reactions
26 records
Compound notes
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