4-Chloro-2-nitroanisole

HCID 66631

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Substructure search Find similar structures

Basic information

CAS: 89-21-4
Standard SMILES: COc1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: OSAYFGJUEOYRHY-UHFFFAOYSA-N
Molecular formula: C7H6ClNO3
Average molar mass: 187.58 g/mol
Monoisotopic mass: 187.00362073

Names & identifiers

Preferred name: 4-Chloro-2-nitroanisole
IUPAC: 4-chloro-1-methoxy-2-nitrobenzene
English name: 4-Chloro-2-nitroanisole
Molecular formula: C7H6ClNO3
Molecular weight: 187.58

Names & synonyms

4-Chloro-2-nitroanisole89-21-44-Chloro-1-methoxy-2-nitrobenzeneBenzene, 4-chloro-1-methoxy-2-nitro-EINECS 201-887-9NSC 8445AI3-01524DTXSID90237469RefChem:521153Benzene, 4chloro1methoxy2nitroDTXCID40159960201-887-9

Show more names

p-Chloro-o-nitroanisole2-nitryl-4-chloroanisole4-Chloride-2-Nitro Anisole4-Chloro-2-nitroanisole >4-Chloro-2-nitroanisole, 99+%4-CHLORO-2-NITROANISOLE, 98+%5-Chloro-2-methoxynitrobenzene

MFCD000243272-NITRO-4-CHLOROANISOLEAnisole, 4-chloro-2-nitro-SCHEMBL11193794-Chloro-1-methoxy-2-nitrobenzene #AS-579434-chlor-2-nitroanisolNSC8445

Database identifiers

CAS: 89-21-4
PubChem CID: 66631
DTXSID: DTXSID90237469
EC Number: 201-887-9
Nikkaji: J149.844D

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 171

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physical DescriptionSolid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 97 · 97-99°C
Boiling point: 279.6 · 279.6±20.0 °C(Predicted)
Density: 1.4219 · 1.4219 (rough estimate)
refractive index: 1.6 · 1.6000 (estimate)
storage temp.: Store at room temperature
form: powder to crystal
color: White to Orange to Green
InChI: InChI=1S/C7H6ClNO3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3
InChIKey: OSAYFGJUEOYRHY-UHFFFAOYSA-N
SMILES: C1(OC)=CC=C(Cl)C=C1[N+]([O-])=O
CAS DataBase Reference: 89 · 89-21-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-37
HS Code: 29093090 · 29093090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (86.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See o-Nitroanisole.

Hazard Classes and CategoriesAcute Tox. 4 (86.4%)

Safety data

hs_code: 29093090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39-37
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses4-Chloro-2-Nitroanisole is used in preparation of Azoxybenzene compound by reaction of Nitrobenzene compound with photocatalyst and reducing agent under light-irradiance.