CAS 5399-03-1 2-Iodo-1-methoxy-4-nitrobenzene (HCID 94806)

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Basic information

CAS: 5399-03-1
Standard SMILES: COc1ccc([N+](=O)[O-])cc1I
InChIKey: KBQBNJHOTNIGDD-UHFFFAOYSA-N
Molecular formula: C7H6INO3
Average molar mass: 279.03 g/mol
Monoisotopic mass: 278.93924105

Names & identifiers

Preferred name: 2-Iodo-1-methoxy-4-nitrobenzene
IUPAC: 2-iodo-1-methoxy-4-nitrobenzene
English name: 2-Iodo-4-nitroanisole
Molecular formula: C7H6INO3
Molecular weight: 279.03

Names & synonyms

2-Iodo-4-nitroanisole2-iodo-1-methoxy-4-nitrobenzene5399-03-1Benzene, 2-iodo-1-methoxy-4-nitro-NSC-3739F39YW2EN9XDTXSID50202294RefChem:473691DTXCID50124785611-079-12-Iodo-4-ntiroanisoleMFCD00024328

Show more names

2-iodo-4-nitrobenzyl ether3-Iodo-4-methoxynitrobenzene1,2-diaza-4-azanidacyclopenta-2,5-diene3-Iodo-4-Methoxynitrobenzene[2-Iodo-4-nitroanisole]

1-iodo-2-methoxy-5-nitrobenzene2-iodo-1-methoxy-4-nitro-benzene3-Iodo-4-(methoxy)nitrobenzene2-Iodo-4-nitroanisolNSC3739Anisole, 2-iodo-4-nitro-SCHEMBL1027041SCHEMBL13578458

Database identifiers

CAS: 5399-03-1
PubChem CID: 94806
DTXSID: DTXSID50202294
UNII: F39YW2EN9X
EC Number: 611-079-1
Nikkaji: J1.031.553K

Properties

Computed structural properties

XLogP: 2.4
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

Physicochemical properties

Melting point: 96 · 96-98°C
Boiling point: 343.3 · 343.3±27.0 °C(Predicted)
Density: 1.893 · 1.893±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Appearance: Light brown to brown Solid
InChI: InChI=1S/C7H6INO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
InChIKey: KBQBNJHOTNIGDD-UHFFFAOYSA-N
SMILES: C1(OC)=CC=C([N+]([O-])=O)C=C1I
CAS DataBase Reference: 5399 · 5399-03-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2909309090 · 2909309090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H400 (97.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAquatic Acute 1 (97.5%)

Safety data

hs_code: 2909309090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses2-Iodo-4-nitroanisole is commonly used in organic synthesis, especially as a synthetic intermediate in the fields of medicine and chemical research.