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1(2H)-Phthalazinone,4-methyl-

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Name

1(2H)-Phthalazinone,4-methyl-

EINECS N/A
CAS No. 5004-48-8 Density 1.27 g/cm3
PSA 45.75000 LogP 1.23150
Solubility N/A Melting Point 223-224°C
Formula C9H8N2O Boiling Point 423.3oC at 760mmHg
Molecular Weight 160.175 Flash Point 209.8oC
Transport Information N/A Appearance Colourless Cyrstalline Solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 5004-48-8 (1(2H)-Phthalazinone,4-methyl-) Hazard Symbols N/A
Synonyms

1-Phthalazinol,4-methyl- (6CI);4-Methyl-1(2H)-phthalazinone;4-Methyl-1-phthalazinol;4-Methyl-1-phthalazinone;ICX 56274004;NSC 116342;4-methylphthalazin-1(2H)-one;4-methyl-2H-phthalazin-1-one;1(2H)-Phthalazinone, 4-methyl-;4-methylphthalazin-1-ol;4-Methyl-2H-Phthalazin-1-One;

Article Data 2

1(2H)-Phthalazinone,4-methyl- Specification

The 1(2H)-Phthalazinone,4-methyl-, with the CAS registry number 5004-48-8, has the systematic name of 4-methylphthalazin-1(2H)-one. It is a kind of colourless cyrstalline solid, and belongs to the product category of Miscellaneous Reagents. And the molecular formula of the chemical is C9H8N2O.

The characteristics of 1(2H)-Phthalazinone,4-methyl- are as followings: (1)ACD/LogP: 1.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.455; (4)ACD/LogD (pH 7.4): 1.455; (5)ACD/BCF (pH 5.5): 7.509; (6)ACD/BCF (pH 7.4): 7.509; (7)ACD/KOC (pH 5.5): 147.359; (8)ACD/KOC (pH 7.4): 147.357; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.46 Å2; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 45.696 cm3; (15)Molar Volume: 126.167 cm3; (16)Polarizability: 18.115×10-24cm3; (17)Surface Tension: 46.753 dyne/cm; (18)Density: 1.27 g/cm3

Uses of cis-2-Phenyl-1,3-dioxan-5-ol: It can be used to produce 4-methyl-2H-phthalazine-1-thione. This reaction will need reagent phoshorus pentasulfide, and the menstruum pyridine. The reaction time is 4.5 hours with heating, and the yield is about 75%.    

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1c2ccccc2c(=O)[nH]n1
(2)InChI: InChI=1/C9H8N2O/c1-6-7-4-2-3-5-8(7)9(12)11-10-6/h2-5H,1H3,(H,11,12)
(3)InChIKey: QRNVHFPDZAZUGX-UHFFFAOYAZ

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