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89331-01-1

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Basic Information
CAS No.: 89331-01-1
Name: 5-Nitro-2-tetralone
Molecular Structure:
Molecular Structure of 89331-01-1 (5-Nitro-2-tetralone)
Formula: C10H9NO3
Molecular Weight: 191.186
Synonyms: 5-Nitro-2-tetralone;
Density: 1.322 g/cm3
Boiling Point: 357.848 °C at 760 mmHg
Flash Point: 181.329 °C
PSA: 62.89000
LogP: 2.17580
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Specification

The systematic name of 5-Nitro-2-tetralone is 5-nitrotetralin-2-one. With the CAS registry number 89331-01-1, it is also named as 2(1H)-Naphthalenone,3,4-dihydro-5-nitro-. In addition, its molecular formula is C10H9NO3 and its molecular weight is 191.18. 

The other characteristics of 5-Nitro-2-tetralone can be summarized as: (1)ACD/LogP: 2.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.495; (4)ACD/LogD (pH 7.4): 2.495; (5)ACD/BCF (pH 5.5): 46.34; (6)ACD/BCF (pH 7.4): 46.34; (7)ACD/KOC (pH 5.5): 542.135; (8)ACD/KOC (pH 7.4): 542.135; (9)H bond acceptors: 4; (10)H bond donors: 0; (11)Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.89 Å2; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 49.715 cm3; (15)Molar Volume: 144.602 cm3; (16)Polarizability: 19.709×10-24cm3; (17)Surface Tension: 55.582 dyne/cm; (18)Density: 1.322 g/cm3; (19)Flash Point: 181.329 °C; (20)Enthalpy of Vaporization: 60.327 kJ/mol; (21)Boiling Point: 357.848 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:c1cc2c(c(c1)[N+](=O)[O-])CCC(=O)C2
(2)InChI:InChI=1/C10H9NO3/c12-8-4-5-9-7(6-8)2-1-3-10(9)11(13)14/h1-3H,4-6H2
(3)InChIKey:HCTMHJVZTNLVLJ-UHFFFAOYAL
(4)Std. InChI:InChI=1S/C10H9NO3/c12-8-4-5-9-7(6-8)2-1-3-10(9)11(13)14/h1-3H,4-6H2
(5)Std. InChIKey:HCTMHJVZTNLVLJ-UHFFFAOYSA-N