4-Methoxy-2-nitrobenzonitrile
Basic information
- CAS
38469-83-9- Standard SMILES
COc1ccc(C#N)c([N+](=O)[O-])c1- InChIKey
UUYPUFCWSUBTFP-UHFFFAOYSA-N- Molecular formula
- C8H6N2O3
- Average molar mass
- 178.14 g/mol
- Monoisotopic mass
- 178.03784205
Names & identifiers
- Preferred name
- 4-Methoxy-2-nitrobenzonitrile
- IUPAC
- 4-methoxy-2-nitrobenzonitrile
- English name
- 4-Methoxy-2-nitrobenzonitrile
- Molecular formula
- C8H6N2O3
- Molecular weight
- 178.14
Names & synonyms
4-Methoxy-2-nitrobenzonitrileDTXSID30302281RefChem:524553DTXCID20253415627-718-238469-83-92-Nitro-4-methoxybenzonitrileMFCD006677414-CYANO-3-NITROANISOLE4-Methoxy-2-nitro-benzonitrileBenzonitrile, 4-methoxy-2-nitro-3-nitro-4-cyanoanisole
Show more names
4-METHOXY-2-NITROBENZONITRILE ISO 9001：2015 REACH
NSC149944SCHEMBL2258930UUYPUFCWSUBTFP-UHFFFAUUYPUFCWSUBTFP-UHFFFAOYSA-NSC50194-Methoxy-2-nitrobenzonitrile, 98%AKOS005146114AB06728
Database identifiers
- CAS
38469-83-9- PubChem CID
- 288665
- DTXSID
DTXSID30302281- EC Number
- 627-718-2
- Nikkaji
- J2.533.639I
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 78.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 240
Physicochemical properties
- Melting point
- 137 · 137-140 °C(lit.)
- Boiling point
- 364.5 · 364.5±27.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Crystalline Powder
- color
- White to beige
- InChI
- 1S/C8H6N2O3/c1-13-7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3
- InChIKey
- UUYPUFCWSUBTFP-UHFFFAOYSA-N
- SMILES
- COc1ccc(C#N)c(c1)[N+]([O-])=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29269090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-Methoxy-2-nitrobenzonitrile may be used to synthesize, 4-methoxy-N′-(4-methoxyphenyl)-2-nitrobenzene-1-carboximidamideby heating with p-anisidine and trimethylaluminium in toluene.
General Description4-Methoxy-2-nitrobenzonitrile can be prepared by reacting 3-nitro-4-bromoanisole with cuprous cyanide in dimethylformamide.
Upstream & downstream products
Downstream products
Related reactions
17 records
Compound notes
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