CAS 51581-54-5 1-(4-Chlorophenyl)-1H-imidazole (HCID 142859)

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Basic information

CAS: 51581-54-5
Standard SMILES: Clc1ccc(-n2ccnc2)cc1
InChIKey: BARLRKAYTDVUIS-UHFFFAOYSA-N
Molecular formula: C9H7ClN2
Average molar mass: 178.62 g/mol
Monoisotopic mass: 178.0297759

Overview

structure in first source

Names & identifiers

Preferred name: 1-(4-Chlorophenyl)-1H-imidazole
IUPAC: 1-(4-chlorophenyl)imidazole
English name: 1-(4-Chlorophenyl)imidazole
Molecular formula: C9H7ClN2
Molecular weight: 178.62

Names & synonyms

1-(4-Chlorophenyl)imidazole1-(4-Chlorophenyl)-1H-imidazole51581-54-5DTXSID901995381-CPI cpdRefChem:425211DTXCID50122029MFCD00041208(4-chlorophenyl)imidazole1-CPISCHEMBL872661SCHEMBL2092435

Show more names

1H-Imidazole, 1-(4-chlorophenyl)-1-(4-Chlorophenyl)-1H-imidazole - [C93295]

CHEMBL1229718SCHEMBL17626275SCHEMBL28814626BDBM194741-(4-chloro-phenyl)-1H-imidazole1-(4-Chlorophenyl)-1H-imidazole #AKOS005202969FS-1538

Database identifiers

CAS: 51581-54-5
PubChem CID: 142859
DTXSID: DTXSID90199538
ChEMBL: CHEMBL1229718
EC Number: 674-019-3
Nikkaji: J1.368.959H

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 17.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 143

Physicochemical properties

Melting point: 85 · 85-87°C
storage temp.: Store at room temperature
form: solid
Appearance: Light brown to brown Solid
InChI: 1S/C9H7ClN2/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H
InChIKey: BARLRKAYTDVUIS-UHFFFAOYSA-N
SMILES: Clc1ccc(cc1)-n2ccnc2
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 318 · H318
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-41
Safety Statements: 26 · 26-36/37/39-39
WGK Germany: 3 · WGK 3
HS Code

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.