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Urea,N'-methyl-N,N-diphenyl-(CAS No. 13114-72-2)

Urea,N'-methyl-N,N-diphenyl- C14H14N2O (cas 13114-72-2) Molecular Structure

13114-72-2 Structure

Identification and Related Records

【Name】
Urea,N'-methyl-N,N-diphenyl-
【Iupac name】
3-methyl-1,1-diphenylurea
【CAS Registry number】
13114-72-2
【Synonyms】
Urea,3-methyl-1,1-diphenyl- (6CI,7CI,8CI)
Acardit II
Acardite II
Akardit II
Akardite II
N-Methyl-N',N'-diphenylurea
N'-Methyl-N,N-diphenylurea
【EINECS(EC#)】
236-039-7
【Molecular Formula】
C14H14N2O (Products with the same molecular formula)
【Molecular Weight】
226.28
【Inchi】
InChI=1/C14H14N2O/c1-15-14(17)16(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,17)
【InChIKey】
IMFYAZJNDOZIFV-UHFFFAOYSA-N
【Canonical SMILES】
CNC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2
【MOL File】
13114-72-2.mol

Chemical and Physical Properties

【Appearance】
White to grey crystalline powder
【Density】
1.151 g/cm3
【Melting Point】
171 - 173 C
【Boiling Point】
412.9 °C at 760 mmHg
【Vapour】
5E-07mmHg at 25°C
【Refractive Index】
1.615
【Flash Point】
412.9 °C at 760 mmHg
【Water】
Insoluble in water (soluble in acetone, ethanol and benzene)
【Solubilities】
Insoluble in water (soluble in acetone, ethanol and benzene)
【Computed Properties】
Molecular Weight:226.27376 [g/mol]
Molecular Formula:C14H14N2O
XLogP3:2.5
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:2
Tautomer Count:2
Exact Mass:226.110613
MonoIsotopic Mass:226.110613
Topological Polar Surface Area:32.3
Heavy Atom Count:17
Formal Charge:0
Complexity:225
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 Donor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:5

Safety and Handling

【Hazard Codes】
6.1 UN NO.
【Safety Statements 】
36/37
【Transport】
100kgs

Supplier Location

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