4,5-Diphenylimidazole

HCID 69588CAS 668-94-0

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Basic information

Standard SMILES: c1ccc(-c2nc[nH]c2-c2ccccc2)cc1
InChIKey: CPHGOBGXZQKCKI-UHFFFAOYSA-N
Molecular formula: C15H12N2
Average molar mass: 220.27 g/mol
Monoisotopic mass: 220.10004838

Names & identifiers

Preferred name: 4,5-Diphenylimidazole
IUPAC: 4,5-diphenyl-1H-imidazole
English name: 4,5-Diphenylimidazole
Molecular formula: C15H12N2
Molecular weight: 220.27

Names & synonyms

4,5-Diphenylimidazole668-94-04,5-Diphenyl-1H-imidazoleDiphenylimidazole1H-Imidazole, 4,5-diphenyl-Imidazole, 4,5-diphenyl-DTXSID50457004,5-diphenyl imidazoleDiphenylimidazole (JAN)EINECS 211-573-3NSC 59776NSC-59776

Show more names

4,5-DIPHENYLGLYOXALINEAURORA 23221TIMTEC-BB SBB0033524,5-diphenylimidazolOTAVA-BB BB7110952522

DIPHENYLIMIDAZOLE [JAN]398688L26ZDTXCID30257004,5-DIPHENYLIMIDAZOLE [WHO-DD]RefChem:507873Imidazole, 4,5-diphenyl-(8CI)1H-Imidazole, 4,5-diphenyl-(9CI)MFCD00005198

Database identifiers

CAS: 668-94-0
PubChem CID: 69588
DTXSID: DTXSID5045700
ChEMBL: CHEMBL224554
UNII: 398688L26Z
EC Number: 211-573-3
Nikkaji: J41.177I

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 28.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 229

Experimental & physicochemical properties

SpringerMaterials PropertiesCrystal structure

Physicochemical properties

Melting point: 228 · 228-230 °C(lit.)
Boiling point: 351.21 °C · 351.21°C (rough estimate)
Density: 1.149 · 1.149
refractive index: 1.5 · 1.5000 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Soluble in methanol.
pka: 12.99 · 12.99±0.10(Predicted)
form: powder to crystal
color: White to Almost white
BRN: 157587 · 157587
InChI: 1S/C15H12N2/c1-3-7-12(8-4-1)14-15(17-11-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)
InChIKey: CPHGOBGXZQKCKI-UHFFFAOYSA-N
SMILES: c1ccc(cc1)-c2nc[nH]c2-c3ccccc3
CAS DataBase Reference: 668 · 668-94-0(CAS DataBase Reference)
FDA UNII: 398688 L26Z · 398688L26Z
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29332990 · 29332990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29332990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses4,5-Diphenylimidazole is used as a precursor for azo dyes such as 2-(quinolylazo)-4,5-diphenylimidazole . It is also used to determine metal ions by spectrophotometrically. It acts as a chromogenic reagent.