1,3-Cyclohexanedione,2-bromo-5,5-dimethyl- supplier

Name
2-BROMO-5,5-DIMETHYL-1,3-CYCLOHEXANDIONE
EINECS
CAS No. 1195-91-1
Article Data33
CAS DataBase
Density 1.439 g/cm³
Solubility
Melting Point 158-160 °C
Formula C₈H₁₁BrO₂
Boiling Point 271.9 °C at 760 mmHg
Molecular Weight 219.078
Flash Point 94.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-Bromo-4,4-dimethyl-2,6-cyclohexanedione;2-Bromo-5,5-dimethyl-1,3-cyclohexanedione;2-Bromodimedone;Bromodimedone;2-Bromo-5,5-dimethyl-cyclohexane-1,3-quinone;2-Bromo-5,5-dimethylcyclohexane-1,3-dione;
PSA 34.14000
LogP 1.70810

1,3-Cyclohexanedione,2-bromo-5,5-dimethyl- Specification

The 1,3-Cyclohexanedione,2-bromo-5,5-dimethyl-, with the CAS registry number 1195-91-1, is also known as 2-Bromo-5,5-dimethyl-cyclohexane-1,3-quinone. This chemical's molecular formula is C₈H₁₁BrO₂ and molecular weight is 219.08. What's more, its systematic name is 2-Bromo-5,5-dimethylcyclohexane-1,3-dione.

Physical properties of 1,3-Cyclohexanedione,2-bromo-5,5-dimethyl- are: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.97; (4)ACD/LogD (pH 7.4): -1.58; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (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: 1.503; (14)Molar Refractivity: 45.03 cm³; (15)Molar Volume: 152.2 cm³; (16)Polarizability: 17.85×10^-24cm³; (17)Surface Tension: 38.1 dyne/cm; (18)Density: 1.439 g/cm³; (19)Flash Point: 94.7 °C; (20)Enthalpy of Vaporization: 51.02 kJ/mol; (21)Boiling Point: 271.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00626 mmHg at 25°C.

Preparation: this chemical can be prepared by 5,5-dimethyl-cyclohexane-1,3-dione by heating. This reaction will need reagents CF₃COOH, 4-(tribromomethyl)quinazoline and solvent benzene with the reaction time of 0.5 hour. The yield is about 70%.

1,3-Cyclohexanedione,2-bromo-5,5-dimethyl- can be prepared by 5,5-dimethyl-cyclohexane-1,3-dione by heating

Uses of 1,3-Cyclohexanedione,2-bromo-5,5-dimethyl-: it can be used to produce 5,5-dimethyl-5,6-dihydro-3H,4H-benzothiazole-2,7-dione by heating. It will need reagent HCl. The yield is about 62%.

1,3-Cyclohexanedione,2-bromo-5,5-dimethyl- can be used to produce 5,5-dimethyl-5,6-dihydro-3H,4H-benzothiazole-2,7-dione by heating

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1C(Br)C(=O)CC(C)(C)C1
(2)InChI: InChI=1S/C8H11BrO2/c1-8(2)3-5(10)7(9)6(11)4-8/h7H,3-4H2,1-2H3
(3)InChIKey: OCXANUSFMRALNG-UHFFFAOYSA-N

Product Name

2-BROMO-5,5-DIMETHYL-1,3-CYCLOHEXANDIONE

1,3-Cyclohexanedione,2-bromo-5,5-dimethyl- Specification

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