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5458-22-0

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Basic Information
CAS No.: 5458-22-0
Name: 2,2-dimethylpentyl 2-bromoacetate
Molecular Structure:
Molecular Structure of 5458-22-0 (2,2-dimethylpentyl 2-bromoacetate)
Formula: C9H17BrO2
Molecular Weight: 237.1341
Synonyms: Aceticacid, bromo-, 2,2-dimethylpentyl ester (8CI);NSC23535;
Density: 1.223g/cm3
Boiling Point: 215.2 °C at 760 mmHg
Flash Point: 93.5 °C
PSA: 26.30000
LogP: 2.75080
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    The Aceticacid, 2-bromo-, 2,2-dimethylpentyl ester, with CAS registry number 5458-22-0, has the systematic name of 2,2-dimethylpentyl bromoacetate. Besides this, it is also called 2,2-dimethylpentyl 2-bromoacetate. And the chemical formula of this

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Specification

The Aceticacid, 2-bromo-, 2,2-dimethylpentyl ester, with CAS registry number 5458-22-0, has the systematic name of 2,2-dimethylpentyl bromoacetate. Besides this, it is also called 2,2-dimethylpentyl 2-bromoacetate. And the chemical formula of this chemical is C9H17BrO2.

Physical properties of Aceticacid, 2-bromo-, 2,2-dimethylpentyl ester: (1)ACD/LogP: 3.66; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.461; (8)Molar Refractivity: 53.21 cm3; (9)Molar Volume: 193.8 cm3; (10)Polarizability: 21.09×10-24cm3; (11)Surface Tension: 32.3 dyne/cm; (12)Density: 1.223 g/cm3; (13)Flash Point: 93.5 °C; (14)Enthalpy of Vaporization: 45.15 kJ/mol; (15)Boiling Point: 215.2 °C at 760 mmHg; (16)Vapour Pressure: 0.15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCC(=O)OCC(CCC)(C)C
(2)InChI: InChI=1/C9H17BrO2/c1-4-5-9(2,3)7-12-8(11)6-10/h4-7H2,1-3H3
(3)InChIKey: GVGCMOPMQGVNLP-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C9H17BrO2/c1-4-5-9(2,3)7-12-8(11)6-10/h4-7H2,1-3H3
(5)Std. InChIKey: GVGCMOPMQGVNLP-UHFFFAOYSA-N