Dechloroclotrimazole

HCID 618231

Notes Reactions

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Basic information

CAS: 15469-97-3
Standard SMILES: c1ccc(C(c2ccccc2)(c2ccccc2)n2ccnc2)cc1
InChIKey: NPZDCTUDQYGYQD-UHFFFAOYSA-N
Molecular formula: C22H18N2
Average molar mass: 310.4 g/mol
Monoisotopic mass: 310.14699858

Names & identifiers

Preferred name: Dechloroclotrimazole
IUPAC: 1-tritylimidazole
English name: 1-(Triphenylmethyl)imidazole
Molecular formula: C22H18N2
Molecular weight: 310.39

Names & synonyms

15469-97-31-tritylimidazole1-(Triphenylmethyl)imidazoleN-Tritylimidazole1-(triphenylmethyl)-1H-imidazoleDechloroclotrimazole1H-Imidazole, 1-(triphenylmethyl)-35J4FD3HV2CDD-3501CLOTRIMAZOLE IMPURITY F [EP IMPURITY]CLOTRIMAZOLE IMPURITY F (EP IMPURITY)RefChem:585545

Show more names

CDD 35011-tribenzylimidazoleClotriMazole IMpurity FClotrimazole Impurity 6(TRIPHENYLMETHYL)IMIDAZOLE

628-022-11-Trityl-1H-imidazoleClotrimazole EP impurity FMFCD002294271-Trityl-1H-imidazole #Clotrimazole impurity F [EP]CHEMBL1651507BDBM50335342

Database identifiers

CAS: 15469-97-3
PubChem CID: 618231
DTXSID: DTXSID10347130
ChEMBL: CHEMBL1651507
UNII: 35J4FD3HV2
EC Number: 628-022-1
Nikkaji: J385.684D

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 17.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 24
Formal charge: 0
Complexity: 330

Physicochemical properties

Melting point: 220 · 220-224 °C(lit.)
Boiling point: 451.3 · 451.3±14.0 °C(Predicted)
Density: 1.05 · 1.05±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly, Sonicated), Methanol (Slightly, Sonicated)
form: Solid
pka: 6.34 · 6.34±0.30(Predicted)
color: White to Off-White
Water Solubility: Insoluble in water.
BRN: 238171 · 238171
InChI: InChI=1S/C22H18N2/c1-4-10-19(11-5-1)22(24-17-16-23-18-24,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H
InChIKey: NPZDCTUDQYGYQD-UHFFFAOYSA-N
SMILES: C1N(C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=CN=1
CAS DataBase Reference: 15469 · 15469-97-3(CAS DataBase Reference)
FDA UNII: 35 J4FD3HV2 · 35J4FD3HV2
UNSPSC Code: 12352005 · 12352005
NACRES: 24 · NA.24
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 · 26-36
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2933299090 · 2933299090
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 (97.8%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.