CAS No.139-77-5,N-(3-METHOXYPHENYL)UREA Suppliers

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Basic Information

Molecular Structure:
CAS No.:	139-77-5
Name:	N-(3-METHOXYPHENYL)UREA
Article Data:	5

Formula:	C₈H₁₀N₂O₂
Molecular Weight:	166.18
Synonyms:	Urea,(3-methoxyphenyl)- (9CI);Urea, (m-methoxyphenyl)- (6CI,7CI,8CI);(m-Methoxyphenyl)urea;3-Methoxyphenylurea;3-Ureidoanisole;G 5;NSC 526659;
Density:	1.243g/cm³
Melting Point:	138-139°C
Boiling Point:	279.9 °C at 760 mmHg
Flash Point:	123.1 °C
Hazard Symbols:	Xi
Risk Codes:	Xi:Irritant; "> Xi:Irritant;
PSA:	64.35000
LogP:	1.95910

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Specification

The Urea,N-(3-methoxyphenyl)-, with CAS registry number 139-77-5, has the systematic name of 1-(3-methoxyphenyl)urea. Besides this, it is also called N-(3-Methoxyphenyl)urea. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C₈H₁₀N₂O₂.

Physical properties of Urea,N-(3-methoxyphenyl)-: (1)ACD/LogP: 1.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): 1.11; (5)ACD/BCF (pH 5.5): 4.09; (6)ACD/BCF (pH 7.4): 4.09; (7)ACD/KOC (pH 5.5): 95.41; (8)ACD/KOC (pH 7.4): 95.41; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 32.78 Å²; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 46.1 cm³; (15)Molar Volume: 133.6 cm³; (16)Polarizability: 18.27×10^-24cm³; (17)Surface Tension: 50.8 dyne/cm; (18)Density: 1.243 g/cm³; (19)Flash Point: 123.1 °C; (20)Enthalpy of Vaporization: 51.86 kJ/mol; (21)Boiling Point: 279.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00391 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-methoxy-aniline and hydrocyanic acid; potassium salt. This reaction will need reagent conc. hydrochloric acid and solvent H₂O. The reaction time is 2 hour(s). The yield is about 94%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1cccc(OC)c1)N
(2)InChI: InChI=1/C8H10N2O2/c1-12-7-4-2-3-6(5-7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
(3)InChIKey: WDHPVLQWHRHMEY-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C8H10N2O2/c1-12-7-4-2-3-6(5-7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
(5)Std. InChIKey: WDHPVLQWHRHMEY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	intraperitoneal	664mg/kg (664mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Journal of Pharmacology and Experimental Therapeutics. Vol. 54, Pg. 188, 1935.