4-Iodo-1-tritylimidazole

HCID 618252

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Basic information

CAS: 96797-15-8
Standard SMILES: Ic1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIKey: DXJZJYPLPZEYBH-UHFFFAOYSA-N
Molecular formula: C22H17IN2
Average molar mass: 436.3 g/mol
Monoisotopic mass: 436.04364654

Names & identifiers

Preferred name: 4-Iodo-1-tritylimidazole
IUPAC: 4-iodo-1-tritylimidazole
English name: 4-Iodo-1-tritylimidazole
Molecular formula: C22H17IN2
Molecular weight: 436.29

Names & synonyms

4-iodo-1-tritylimidazoleDTXSID50347139RefChem:1070985DTXCID3029821196797-15-84-Iodo-1-trityl-1H-imidazole4-iodo-1-(triphenylmethyl)imidazole4-iodo-1-(triphenylmethyl)-1H-imidazoleMFCD021795421-trityl-4-iodoimidazole1H-IMIDAZOLE, 4-IODO-1-(TRIPHENYLMETHYL)-1-(triphenylmethyl)-4-iodoimidazole

Show more names

2-Bromo-5,6-dichloro-1H-benzoimidazoleAKOS 62-Bromo-5,6-dichloro1-TRITY-4-IODOIMIDAZOLE4-Iodo-1-triylimidazoleN1-TRITYL-4-IODOIMIDAZOLEN-trityl-4(5)-iodoimidazole

4-iodo-1-triphenylmethyl-1h-imidazoleAKOS000278301AC-33384-iodo-1-trityl-imidazolet-bu4-Iodo-1-(triphenylmethyl)-1H-imidazole; 1-(Triphenylmethyl)-4-iodoimidazole; 1-Trityl-4-iodoimidazole; 4-Iodo-1-trityl-1H-imidazole;4-iodo-l-tritylimidazoleN-trityl-4-iodo-imidazole

Database identifiers

CAS: 96797-15-8
PubChem CID: 618252
DTXSID: DTXSID50347139
EC Number: 673-686-8
Nikkaji: J427.135A

Properties

Computed structural properties

XLogP: 5.5
Topological polar surface area: 17.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 25
Formal charge: 0
Complexity: 363

Physicochemical properties

Melting point: 224 °C · 224 °C
Boiling point: 509.7 · 509.7±45.0 °C(Predicted)
Density: 1.4 · 1.40±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Very Slightly)
form: Solid
pka: 3.8 · 3.80±0.61(Predicted)
color: White
InChI: InChI=1S/C22H17IN2/c23-21-16-25(17-24-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
InChIKey: DXJZJYPLPZEYBH-UHFFFAOYSA-N
SMILES: C1N(C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C(I)N=1
CAS DataBase Reference: 96797 · 96797-15-8(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 413 · H413
Precautionary statements: 501 · P501-P273
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
Hazard Note: Irritant
HS Code: 29332900 · 29332900

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.