-
Name
5-(3-BROMO-PHENYL)-CYCLOHEXANE-1,3-DIONE
- EINECS
- CAS No. 144128-71-2
- Article Data2
- CAS DataBase
- Density 1.486 g/cm3
- Solubility
- Melting Point
- Formula C12H11BrO2
- Boiling Point 399.37 °C at 760 mmHg
- Molecular Weight 267.122
- Flash Point 138.694 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 5-(3-BROMO-PHENYL)-CYCLOHEXANE-1,3-DIONE;5-(3-broMophenyl)-1,3-Cyclohexanedione;1,3-Cyclohexanedione, 5-(3-broMophenyl)-;5-(3-Bromophenyl)-3-hydroxycyclohex-2-ene-1-one
- PSA 34.14000
- LogP 2.85480
1,3-Cyclohexanedione,5-(3-bromophenyl)- Specification
The 1,3-Cyclohexanedione,5-(3-bromophenyl)- has the CAS registry number 144128-71-2. It belongs to the product categories of Halides; Phenyls & Phenyl-Het; Phenyls & Phenyl-Het. This chemical's molecular formula is C12H11BrO2 and molecular weight is 267.12. What's more, its systematic name is 5-(3-Bromophenyl)cyclohexane-1,3-dione.
Physical properties of 1,3-Cyclohexanedione,5-(3-bromophenyl)- are: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 43; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 60.066 cm3; (15)Molar Volume: 179.818 cm3; (16)Polarizability: 23.812×10-24cm3; (17)Surface Tension: 48.238 dyne/cm; (18)Density: 1.486 g/cm3; (19)Flash Point: 138.694 °C; (20)Enthalpy of Vaporization: 65.008 kJ/mol; (21)Boiling Point: 399.37 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(ccc1)C2CC(=O)CC(=O)C2
(2)InChI: InChI=1S/C12H11BrO2/c13-10-3-1-2-8(4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2
(3)InChIKey: YZWQTKIZVUKNPW-UHFFFAOYSA-N
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