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Urea,N,N'-diethyl-N,N'-diphenyl-(CAS No. 85-98-3)

Urea,N,N'-diethyl-N,N'-diphenyl- C17H20N2O (cas 85-98-3) Molecular Structure

85-98-3 Structure

Identification and Related Records

【Name】
Urea,N,N'-diethyl-N,N'-diphenyl-
【Iupac name】
1,3-diethyl-1,3-diphenylurea
【CAS Registry number】
85-98-3
【Synonyms】
Carbanilide,N,N'-diethyl- (7CI,8CI)
Centralite 1 (6CI)
1,3-Diethyl-1,3-diphenylurea
Carbamite
Centralite
Centralite I
Ethyl centralite
N,N'-Diethyl-N,N'-diphenylurea
N,N'-Diethylcarbanilide
NSC 28779
NSC 44038
sym-Diethyldiphenylurea
【EINECS(EC#)】
201-645-2
【Molecular Formula】
C17H20N2O (Products with the same molecular formula)
【Molecular Weight】
268.35
【Inchi】
InChI=1/C17H20N2O/c1-3-18(4-2)17(20)19(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
【InChIKey】
PZIMIYVOZBTARW-UHFFFAOYSA-N
【Canonical SMILES】
CCN(C1=CC=CC=C1)C(=O)N(CC)C2=CC=CC=C2
【MOL File】
85-98-3.mol

Chemical and Physical Properties

【Appearance】
White to grey crystalline powder
【Density】
1.118 g/cm3
【Melting Point】
73-75 °C
【Boiling Point】
325 - 330 C
【Refractive Index】
1.591
【Flash Point】
325 - 330 C
【Water】
Insoluble watery, soluble in most organic solvents.
【Solubilities】
Insoluble in water
【Stability】
Shock sensitive.
【Computed Properties】
Molecular Weight:268.3535 [g/mol]
Molecular Formula:C17H20N2O
XLogP3-AA:3.6
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:4
Exact Mass:268.157563
MonoIsotopic Mass:268.157563
Topological Polar Surface Area:23.6
Heavy Atom Count:20
Formal Charge:0
Complexity:265
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:4

Safety and Handling

【Hazard Codes】
6.1 UN NO.
【Safety Statements 】
S22;S24/25
【Transport】
100kgs

Supplier Location

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Telephone:(852) 23902293

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