Ethanone,2-bromo-1-(2,5-dimethyl-4-oxazolyl)- supplier

Name
2-bromo-1-(2,5-dimethyl-4-oxazolyl)
EINECS
CAS No. 113732-62-0
Article Data2
CAS DataBase
Density 1.528 g/cm³
Solubility
Melting Point 175-176 °C
Formula C₇H₈BrNO₂
Boiling Point 257.856 °C at 760 mmHg
Molecular Weight 218.05
Flash Point 109.748 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-bromo-1-(2,5-dimethyl-4-oxazolyl);Ethanone, 2-bromo-1-(2,5-dimethyl-4-oxazolyl)- (9CI);2-Bromo-1-(2,5-dimethyl-oxazol-4-yl)-ethanone;2-BROMO-1-(2,5-DIMETHYL-4-OXAZOLYL) ETHANONE;Ethanone, 2-bromo-1-(2,5-dimethyl-4-oxazolyl)-;2-bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone
PSA 43.10000
LogP 1.86900

Ethanone,2-bromo-1-(2,5-dimethyl-4-oxazolyl)- Specification

The Ethanone,2-bromo-1-(2,5-dimethyl-4-oxazolyl)-, with its CAS registry number 113732-62-0, has the IUPAC name of 2-bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone. And it has the molecular formula of C₇H₈BrNO₂ and the molecular weight of 218.05. Besides, it belongs to the product categories which include Acetylhalide.

The characteristics of Ethanone,2-bromo-1-(2,5-dimethyl-4-oxazolyl)- are as follows: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.88; (4)ACD/LogD (pH 7.4): 0.88; (5)ACD/BCF (pH 5.5): 2.746; (6)ACD/BCF (pH 7.4): 2.746; (7)ACD/KOC (pH 5.5): 71.728; (8)ACD/KOC (pH 7.4): 71.728; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.1 Å²; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 44.053 cm³; (15)Molar Volume: 142.714 cm³; (16)Polarizability: 17.464×10^-24cm³; (17)Surface Tension: 44.215 dyne/cm; (18)Density: 1.528 g/cm³; (19)Flash Point: 109.748 °C; (20)Enthalpy of Vaporization: 49.543 kJ/mol; (21)Boiling Point: 257.856 °C at 760 mmHg; (22)Vapour Pressure: 0.014 mmHg at 25°C; (23)Exact Mass: 216.973841; (24)MonoIsotopic Mass: 216.973841; (25)Topological Polar Surface Area: 43.1; (26)Heavy Atom Count: 11; (27)Complexity: 163; (28)Covalently-Bonded Unit Count: 1; (29)Feature 3D Acceptor Count: 1; (30)Feature 3D Hydrophobe Count: 1; (31)Feature 3D Ring Count: 1.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CC1=C(N=C(O1)C)C(=O)CBr
(2)InChI: InChI=1S/C7H8BrNO2/c1-4-7(6(10)3-8)9-5(2)11-4/h3H2,1-2H3
(3)InChIKey: QTGWJHMRJZSAND-UHFFFAOYSA-N

Product Name

2-bromo-1-(2,5-dimethyl-4-oxazolyl)

Ethanone,2-bromo-1-(2,5-dimethyl-4-oxazolyl)- Specification

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