CAS No.39969-57-8,1-BROMO-4-BUTOXYBENZENE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	39969-57-8
Name:	1-BROMO-4-BUTOXYBENZENE
Article Data:	36

Formula:	C₁₀H₁₃BrO
Molecular Weight:	229.117
Synonyms:	Ether,p-bromophenyl butyl (6CI);1-Bromo-4-butoxybenzene;4-Bromo-1-butoxybenzene;4-Bromo-n-butoxybenzene;4-Bromophenyl butyl ether;4-Butoxy-1-bromobenzene;4-Butoxybromobenzene;4-Butoxyphenyl bromide;NSC 406732;p-Bromobutoxybenzene;p-Butoxybromobenzene;
Density:	1.278 g/cm³
Melting Point:	79-80 °C
Boiling Point:	263.9 °C at 760 mmHg
Flash Point:	114.7 °C
Safety:	24/25
PSA:	9.23000
LogP:	3.62800

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Specification

The Benzene,1-bromo-4-butoxy- is an organic compound with the formula C₁₀H₁₃BrO. The IUPAC name of this chemical is 1-bromo-4-butoxybenzene. With the CAS registry number 39969-57-8, it is also named as 4-Bromophenyl butyl ether.

Physical properties about Benzene,1-bromo-4-butoxy- are: (1)ACD/LogP: 4.76; (2)ACD/LogD (pH 5.5): 4.76; (3)ACD/LogD (pH 7.4): 4.76; (4)ACD/BCF (pH 5.5): 2438.69; (5)ACD/BCF (pH 7.4): 2438.69; (6)ACD/KOC (pH 5.5): 9249.6; (7)ACD/KOC (pH 7.4): 9249.6; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 9.23 Å²; (11)Index of Refraction: 1.52; (12)Molar Refractivity: 54.52 cm³; (13)Molar Volume: 179.1 cm³; (14)Polarizability: 21.61×10^-24cm³; (15)Surface Tension: 34.3 dyne/cm; (16)Density: 1.278 g/cm³; (17)Flash Point: 114.7 °C; (18)Enthalpy of Vaporization: 48.15 kJ/mol; (19)Boiling Point: 263.9 °C at 760 mmHg; (20)Vapour Pressure: 0.0163 mmHg at 25°C.

Preparation: this chemical can be prepared by butoxybenzene. This reaction will need reagent acetic acid, bromine.

Uses of Benzene,1-bromo-4-butoxy-: it can be used to produce 1,2,3,4,5-Penta(4-butoxyphenyl)-1,3-cyclopentadiene at temperature of 130 °C. This reaction is a kind of Arylation. It will need reagent P(t-Bu)₃, Cs₂CO₃ and solvent dimethylformamide with reaction time of 18 hours. The yield is about 50%.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(OCCCC)cc1
(2)InChI: InChI=1/C10H13BrO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,2-3,8H2,1H3
(3)InChIKey: BOUVKHWPQNEXTO-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C10H13BrO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,2-3,8H2,1H3
(5)Std. InChIKey: BOUVKHWPQNEXTO-UHFFFAOYSA-N