CAS No.1647-23-0,1-BROMO-3,3-DIMETHYLBUTANE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1647-23-0
Name:	1-BROMO-3,3-DIMETHYLBUTANE
Article Data:	26

Formula:	C₆H₁₃Br
Molecular Weight:	165.073
Synonyms:	1-Bromo-3,3-dimethylbutane;3,3-Dimethyl-1-bromobutane;3,3-Dimethylbutyl bromide;Neohexyl bromide;
Density:	1.172 g/cm³
Melting Point:	-44.22°C (estimate)
Boiling Point:	138 °C at 760 mmHg
Flash Point:	33.1 °C
PSA:	0.00000
LogP:	2.81750

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Specification

This chemical is called Butane, 1-bromo-3,3-dimethyl-, and it can also be named as 1-Bromo-3,3-dimethylbutane. With the molecular formula of C₆H₁₃Br, its molecular weight is 165.07. The CAS registry number of this chemical is 1647-23-0.

Other characteristics of the Butane, 1-bromo-3,3-dimethyl- can be summarised as followings: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.44; (4)ACD/LogD (pH 7.4): 3.44; (5)ACD/BCF (pH 5.5): 241.91; (6)ACD/BCF (pH 7.4): 241.91; (7)ACD/KOC (pH 5.5): 1769.4; (8)ACD/KOC (pH 7.4): 1769.4; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.445; (14)Molar Refractivity: 37.54 cm³; (15)Molar Volume: 140.8 cm³; (16)Polarizability: 14.88×10^-24cm³; (17)Surface Tension: 26 dyne/cm; (18)Density: 1.172 g/cm³; (19)Flash Point: 33.1 °C; (20)Enthalpy of Vaporization: 35.98 kJ/mol; (21)Boiling Point: 138 °C at 760 mmHg; (22)Vapour Pressure: 8.53 mmHg at 25°C.

Production method of this chemical: The Butane, 1-bromo-3,3-dimethyl- could be obtained by the reactant of 3,3-dimethyl-butan-1-ol. This reaction needs the reagent of PBr₃ and it should be taken at the temperature of -10 °C.

Uses of this chemical: The Butane, 1-bromo-3,3-dimethyl- could react with hydrocyanic acid; sodium salt, and obtain the 4,4-dimethyl-valeronitrile. This reaction needs the solvent of dimethylsulfoxide. The yield is 90 %.

You can still convert the following datas into molecular structure:
1.SMILES: BrCCC(C)(C)C
2.InChI: InChI=1/C6H13Br/c1-6(2,3)4-5-7/h4-5H2,1-3H3
3.InChIKey: ROKZAMCDHKVZIQ-UHFFFAOYAR