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13684-44-1

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Basic Information
CAS No.: 13684-44-1
Name: (3-Methylphenyl)carbamic acid 3-[(ethoxycarbonyl)amino]phenyl ester
Article Data: 4
Molecular Structure:
Molecular Structure of 13684-44-1 ((3-Methylphenyl)carbamic acid 3-[(ethoxycarbonyl)amino]phenyl ester)
Formula: C17H18N2O4
Molecular Weight: 314.339
Synonyms: (3-Methylphenyl)carbamic acid 3-[(ethoxycarbonyl)amino]phenyl ester;Phenmedipham ethyl;SN-38574;3-Ethoxycarbonylaminophenyl N-3-methylphenylcarbamate;Ethyl N-[3-[N-(3-methylphenyl)carbamoyloxy]phenyl]carbamate;Carbamic acid, (3-methylphenyl)-, 3-((ethoxycarbonyl)amino)phenyl ester;Phenmedipham-ethyl [iso];3-Ethoxycarbonylaminophenyl 3-methylcarbanilate
Density: 1.274 g/cm3
Melting Point: 140-144 °C
Boiling Point: 405.5 °C at 760 mmHg
Flash Point: 199 °C
Hazard Symbols: N
Risk Codes: 50/53
Safety: 60-61
PSA: 76.66000
LogP: 4.32030
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Specification

The cas register number of Phenmedipham-ethyl is 13684-44-1. It also can be called as Phenmedipham-ethyl [ISO] and the Systematic name about this chemical is Carbamic acid, (3-methylphenyl)-, 3-((ethoxycarbonyl)amino)phenyl ester.

Physical properties about Phenmedipham-ethyl are: (1)ACD/LogP:  3.99  ; (2)# of Rule of 5 Violations:  0  ; (3)ACD/LogD (pH 5.5):  3.99  ; (4)ACD/LogD (pH 7.4):  3.99  ; (5)ACD/BCF (pH 5.5):  630.9  ; (6)ACD/BCF (pH 7.4):  630.9; (7)ACD/KOC (pH 5.5):  3514.08; (8)ACD/KOC (pH 7.4):  3514.1; (9)#H bond acceptors:  6; (10)#H bond donors:  2; (11)#Freely Rotating Bonds:  6; (12)Polar Surface Area:  76.66 ?2; (13)Index of Refraction:  1.628; (14)Molar Refractivity:  87.61 cm3; (15)Molar Volume:  246.6 cm3; (16)Surface Tension:  52.5 dyne/cm; (17)Density:  1.274 g/cm3; (18)Flash Point:  199 °C; (19)Enthalpy of Vaporization:  65.71 kJ/mol; (20)Boiling Point:  405.5 °C at 760 mmHg; (21)Vapour Pressure:  8.75E-07 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(Oc1cccc(c1)NC(=O)OCC)Nc2cc(C)ccc2
2.InChI: InChI=1/C17H18N2O4/c1-3-22-16(20)18-14-8-5-9-15(11-14)23-17(21)19-13-7-4-6-12(2)10-13/h4-11H,3H2,1-2H3,(H,18,20)(H,19,21) 
3.InChIKey: MVEFZZKZBYQFPP-UHFFFAOYAI
4.Std. InChI: InChI=1S/C17H18N2O4/c1-3-22-16(20)18-14-8-5-9-15(11-14)23-17(21)19-13-7-4-6-12(2)10-13/h4-11H,3H2,1-2H3,(H,18,20)(H,19,21).