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Urea,N-(4-ethoxyphenyl)-(CAS No. 150-69-6)

Urea,N-(4-ethoxyphenyl)- C9H12N2O2 (cas 150-69-6) Molecular Structure

150-69-6 Structure

Identification and Related Records

【Name】
Urea,N-(4-ethoxyphenyl)-
【Iupac name】
(4-ethoxyphenyl)urea
【CAS Registry number】
150-69-6
【Synonyms】
Urea,(4-ethoxyphenyl)- (9CI)
Urea, (p-ethoxyphenyl)- (8CI)
(4-Ethoxyphenyl)urea
(p-Ethoxyphenyl)urea
1-(4-Ethoxyphenyl)urea
4-Ureidophenetole
Dulcin
Dulcin(sweetener)
Dulcine
N-(4-Ethoxyphenyl)urea
NSC 1839
Phenetolcarbamide
Sucrol
Valzin
p-Phenetolcarbamide
p-Phenetylurea
【EINECS(EC#)】
150-69-6 [RN]
【Molecular Formula】
C9H12 N2 O2 (Products with the same molecular formula)
【Molecular Weight】
180.23
【Inchi】
InChI=1/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)
【InChIKey】
GGLIEWRLXDLBBF-UHFFFAOYSA-N
【Canonical SMILES】
CCOC1=CC=C(C=C1)NC(=O)N
【MOL File】
150-69-6.mol

Chemical and Physical Properties

【Density】
1.199 g/cm3
【Melting Point】
343-345 ° F
【Boiling Point】
299 °C at 760 mmHg
【Vapour】
0.00123mmHg at 25°C
【Refractive Index】
1.59
【Flash Point】
134.6 °C
【Water】
Slightly soluble IN Water
【Solubilities】
Slightly soluble IN Water
【Storage temp】
0-6°C
【Computed Properties】
Molecular Weight:180.20378 [g/mol]
Molecular Formula:C9H12N2O2
XLogP3:1
H-Bond Donor:2
H-Bond Acceptor:2
Rotatable Bond Count:3
Tautomer Count:3
Exact Mass:180.089878
MonoIsotopic Mass:180.089878
Topological Polar Surface Area:64.4
Heavy Atom Count:13
Formal Charge:0
Complexity:165
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:2
Feature 3D Donor Count:2
Feature 3D Ring Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:23

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【Safety Statements 】
Human poison by ingestion. Moderately toxic experimentally by ingestion. Human systemic effects by ingestion: somnolence, hallucinations, distorted perceptions, and changes in motor activity. In adults 20 to 40 g produces dizziness, nausea, methemoglobinemia, cyanosis, and hypotension. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits toxic fumes of NOx.
【Hazard Note】
Irritant
【Safety】

Human poison by ingestion. Moderately toxic experimentally by ingestion. Human systemic effects by ingestion: somnolence, hallucinations, distorted perceptions, and changes in motor activity. In adults 20 to 40 g produces dizziness, nausea, methemoglobinemia, cyanosis, and hypotension. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits toxic fumes of NOx.
 

Hazard Note: Irritant
Hazard Codes: Xi

【Specification】

 4-Ethoxyphenylurea (150-69-6) also can be called p-Ethoxyphenylurea ; Phenetolcarbamide ; urea, N-(4-ethoxyphenyl)- , and, Dulcin .It is an example of an amide. Amides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides with strong reducing agents. Imides are less basic yet and in fact react with strong bases to form salts. Amides are very weak bases (weaker than water). That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).

【Report】

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 , 1987,p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 12 , 1976,p. 97.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) .

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