CAS 2301-25-9 1-(4-Nitrophenyl)-1H-imidazole (HCID 123155)

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Basic information

CAS: 2301-25-9
Standard SMILES: O=[N+]([O-])c1ccc(-n2ccnc2)cc1
InChIKey: PUCOOPJLAXJKOO-UHFFFAOYSA-N
Molecular formula: C9H7N3O2
Average molar mass: 189.17 g/mol
Monoisotopic mass: 189.05382646

Names & identifiers

Preferred name: 1-(4-Nitrophenyl)-1H-imidazole
IUPAC: 1-(4-nitrophenyl)imidazole
English name: 1-(4-Nitrophenyl)-1H-imidazole
Molecular formula: C9H7N3O2
Molecular weight: 189.17

Names & synonyms

1-(4-Nitrophenyl)-1H-imidazole1-(4-Nitrophenyl)imidazole1H-Imidazole, 1-(4-nitrophenyl)-Imidazole, 1-(p-nitrophenyl)-BRN 0164842DTXSID201775665-23-04-00269 (Beilstein Handbook Reference)RefChem:74534DTXCID801000571-(4-Nitrophenyl)-1H-imidazole (9CI)626-044-6InChI=1/C9H7N3O2/c13-12(14)9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7

Show more names

AKOS BBS-000019844-(Nitrophenyl)imidazole1-(p-nitrophenyl)-imidazol1-(Imidazol-1-yl)-4-nitrobenzene1-(Imidazol-1-yl)-4-nitrobenzene, GC 97%

PUCOOPJLAXJKOO-UHFFFAOYSA-N2301-25-9MFCD00060491(4-nitrophenyl)imidazole4-(1H-Imidazol-1-yl)-nitrobenzeneCambridge id 5511236Oprea1_0151321-(-4-nitrophenyl)imidazole

Database identifiers

CAS: 2301-25-9
PubChem CID: 123155
DTXSID: DTXSID20177566
ChEMBL: CHEMBL279810
EC Number: 626-044-6
Nikkaji: J49.343K

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 209

Experimental & physicochemical properties

Solubility>28.4 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 198 · 198-203 °C(lit.)
Boiling point: 374.1 · 374.1±25.0 °C(Predicted)
Density: 1.33 · 1.33±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.74 · 4.74±0.10(Predicted)
CAS DataBase Reference: 2301 · 2301-25-9(CAS DataBase Reference)
NIST Chemistry Reference: 1 · Imidazole, 1-(p-nitrophenyl)-(2301-25-9)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.