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76185-12-1

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Basic Information
CAS No.: 76185-12-1
Name: 2,2-DIFLUORO-5,5-DIMETHYL-1,3-CYCLOHEXANEDIONE MONOHYDRATE
Article Data: 6
Molecular Structure:
Molecular Structure of 76185-12-1 (2,2-DIFLUORO-5,5-DIMETHYL-1,3-CYCLOHEXANEDIONE MONOHYDRATE)
Formula: C8H10F2O2
Molecular Weight: 176.163
Synonyms: 2,2-Difluoro-5,5-dimethylcyclohexane-1,3-dione;
Density: 1.191 g/cm3
Boiling Point: 192.081 °C at 760 mmHg
Flash Point: 70.873 °C
PSA: 34.14000
LogP: 1.57990
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Specification

The 1,3-Cyclohexanedione,2,2-difluoro-5,5-dimethyl- has the CAS registry number 76185-12-1. This chemical's molecular formula is C8H10F2O2 and molecular weight is 176.16. What's more, its systematic name is 2,2-Difluoro-5,5-dimethylcyclohexane-1,3-dione.

Physical properties of 1,3-Cyclohexanedione,2,2-difluoro-5,5-dimethyl- are: (1)ACD/LogP: -0.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 53; (8)ACD/KOC (pH 7.4): 53; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.421; (14)Molar Refractivity: 37.525 cm3; (15)Molar Volume: 147.866 cm3; (16)Polarizability: 14.876×10-24 cm3; (17)Surface Tension: 28.621 dyne/cm; (18)Density: 1.191 g/cm3; (19)Flash Point: 70.873 °C; (20)Enthalpy of Vaporization: 42.828 kJ/mol; (21)Boiling Point: 192.081 °C at 760 mmHg; (22)Vapour Pressure: 0.498 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-diazo-5,5-dimethyl-cyclohexane-1,3-dione. This reaction will need reagent F2 and solvent CCl3F. The yield is about 80%.

1,3-Cyclohexanedione,2,2-difluoro-5,5-dimethyl- can be prepared by 2-diazo-5,5-dimethyl-cyclohexane-1,3-dione

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1CC(C)(C)CC(=O)C1(F)F
(2)InChI: InChI=1S/C8H10F2O2/c1-7(2)3-5(11)8(9,10)6(12)4-7/h3-4H2,1-2H3
(3)InChIKey: FOIWCMADMHJLQY-UHFFFAOYSA-N