1-(4-Hydroxy-3-methoxy-5-nitrophenyl)-3-(4-methylphenyl)propan-2-one supplier

Name
3-METHOXY-4-HYDROXY-5-NITROBENZYL,4'-METHYLBENZYL KETONE
EINECS
CAS No. 134612-80-9
Article Data3
CAS DataBase
Density 1.317 g/cm³
Solubility
Melting Point 135-137 °C(Solv: ethanol (64-17-5))
Formula C₁₇H₁₇NO₅
Boiling Point 471.8 °C at 760 mmHg
Molecular Weight 315.32058
Flash Point 239.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Propanone, 1-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-(4-methylphenyl)-;
PSA 92.35000
LogP 3.49490

1-(4-Hydroxy-3-methoxy-5-nitrophenyl)-3-(4-methylphenyl)propan-2-one Specification

The Methanone,(4-hydroxy-3-methoxy-5-nitrophenyl)(4-methylphenyl)-, with the CAS registry number of 134612-80-9, is also known as 2-Propanone, 1-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-(4-methylphenyl)-. This chemical's molecular formula is C₁₇H₁₇NO₅ and molecular weight is 315.32058. What's more, its systematic name is 1-(4-Hydroxy-3-methoxy-5-nitro-phenyl)-3-(p-tolyl)propan-2-one. It is the metabolite of tolcapone.

Physical properties about the Methanone,(4-hydroxy-3-methoxy-5-nitrophenyl)(4-methylphenyl)- are: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.93; (4)ACD/LogD (pH 7.4): 2.38; (5)#H bond acceptors: 6; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 7; (8)Polar Surface Area: 92.35 Å²; (9)Molar Refractivity: 84.88 cm³; (10)Molar Volume: 247.1 cm³; (11)Surface Tension: 52.6 dyne/cm; (12)Density: 1.275 g/cm³; (13)Flash Point: 239.1 °C; (14)Enthalpy of Vaporization: 76.27 kJ/mol; (15)Boiling Point: 471.8 °C at 760 mmHg; (16)Vapour Pressure: 1.59E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1ccc(cc1)CC(=O)Cc2cc(c(c(c2)OC)O)[N+](=O)[O-]
(2) InChI: InChI=1/C17H17NO5/c1-11-3-5-12(6-4-11)7-14(19)8-13-9-15(18(21)22)17(20)16(10-13)23-2/h3-6,9-10,20H,7-8H2,1-2H3
(3) InChIKey: GLMGODOZKPMGSB-UHFFFAOYAE

Product Name

3-METHOXY-4-HYDROXY-5-NITROBENZYL,4'-METHYLBENZYL KETONE

1-(4-Hydroxy-3-methoxy-5-nitrophenyl)-3-(4-methylphenyl)propan-2-one Specification

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