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85302-16-5

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Basic Information
CAS No.: 85302-16-5
Name: 1-methyl-6,7-dihydro-1H-indazol-4(5H)-one
Article Data: 1
Molecular Structure:
Molecular Structure of 85302-16-5 (1-methyl-6,7-dihydro-1H-indazol-4(5H)-one)
Formula: C8H10N2O
Molecular Weight: 150.1778
Synonyms: 1-Methyl-1,5,6,7-tetrahydro-4H-indazol-4-one;
EINECS: 604-604-1
Density: 1.29 g/cm3
Melting Point: 94-99 °C
Boiling Point: 296.1 °C at 760 mmHg
Flash Point: 132.9 °C
PSA: 34.89000
LogP: 0.93910
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Specification

The 4H-Indazol-4-one, 1,5,6,7-tetrahydro-1-methyl-, with the CAS registry number of 85302-16-5, is also known as 1-Methyl-1,5,6,7-tetrahydro-4H-indazol-4-one. Its molecular formula is C8H10N2O and molecular weight is 150.1778. What's more, its IUPAC name is 1-Methyl-6,7-dihydro-5H-indazol-4-one.

Physical properties about the 4H-Indazol-4-one, 1,5,6,7-tetrahydro-1-methyl- are: (1)ACD/LogP: 0.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.56; (4)ACD/LogD (pH 7.4): 0.56; (5)ACD/BCF (pH 5.5): 1.57; (6)ACD/BCF (pH 7.4): 1.57; (7)ACD/KOC (pH 5.5): 48.12; (8)ACD/KOC (pH 7.4): 48.12; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.89 Å2; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 41.98 cm3; (15)Molar Volume: 116 cm3; (16)Surface Tension: 48 dyne/cm; (17)Density: 1.29 g/cm3; (18)Flash Point: 132.9 °C; (19)Enthalpy of Vaporization: 53.58 kJ/mol; (20)Boiling Point: 296.1 °C at 760 mmHg; (21)Vapour Pressure: 0.00147 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2c1cnn(c1CCC2)C
(2) InChI: InChI=1/C8H10N2O/c1-10-7-3-2-4-8(11)6(7)5-9-10/h5H,2-4H2,1H3
(3) InChIKey: PWZFWKUHDMFIAL-UHFFFAOYAC