4-Methoxy-2-nitrobenzonitrile

HCID 288665CAS 38469-83-9

Substructure search Find similar structures

Basic information

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 Å²
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: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 29269090 · 29269090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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.