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Benzenemethanol,2,3,4,5,6-pentabromo-

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Name

Benzenemethanol,2,3,4,5,6-pentabromo-

EINECS N/A
CAS No. 79415-41-1 Density 2.729 g/cm3
PSA 20.23000 LogP 4.99140
Solubility N/A Melting Point 260 °C(dec.)(lit.)
Formula C7H3Br5O Boiling Point 473.8 °C at 760 mmHg
Molecular Weight 502.62 Flash Point 240.3 °C
Transport Information N/A Appearance white to light yellow crystalline powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 79415-41-1 (2,3,4,5,6-PENTABROMOBENZYL ALCOHOL) Hazard Symbols IrritantXi
Synonyms

2,3,4,5,6-Pentabromobenzyl alcohol;2,3,4,5,6-Pentabromobenzylalcohol;Pentabromobenzyl alcohol;

Article Data 5

Benzenemethanol,2,3,4,5,6-pentabromo- Specification

The Benzenemethanol, 2, 3, 4, 5, 6-pentabromo-, with the CAS registry number 79415-41-1, is also known as Pentabromobenzyl alcohol. It belongs to the product categories of Alcohols; C7 to C8; Oxygen Compounds. This chemical's molecular formula is C7H3Br5O and molecular weight is 502.62. What's more, its IUPAC name is (2, 3, 4, 5, 6-Pentabromophenyl)methanol. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be kept away from oxidant.

Physical properties about Benzenemethanol, 2, 3, 4, 5, 6-pentabromo- are: (1)ACD/LogP: 4.23; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.23; (4)ACD/LogD (pH 7.4): 4.23; (5)ACD/BCF (pH 5.5): 962.47; (6)ACD/BCF (pH 7.4): 962.47; (7)ACD/KOC (pH 5.5): 4754.54; (8)ACD/KOC (pH 7.4): 4754.52; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.699; (14)Molar Refractivity: 71.15 cm3; (15)Molar Volume: 184.1 cm3; (16)Polarizability: 28.2×10-24 cm3; (17)Surface Tension: 60.3 dyne/cm; (18)Density: 2.729 g/cm3; (19)Flash Point: 240.3 °C; (20)Enthalpy of Vaporization: 77.64 kJ/mol; (21)Boiling Point: 473.8 °C at 760 mmHg; (22)Vapour Pressure: 8.78E-10 mmHg at 25 °C.

Preparation of Benzenemethanol, 2, 3, 4, 5, 6-pentabromo-: this chemical is prepared by Pentabromobenzyl acetate by heating. The reaction needs reagent 30% aq. KOH and solvent Ethanol. The reaction time is 2.5 hours and the yield is about 83 %.

Benzenemethanol, 2, 3, 4, 5, 6-pentabromo- can be obtained by Pentabromobenzyl acetate

Uses of Benzenemethanol, 2, 3, 4, 5, 6-pentabromo-: it is used to produce other chemicals. For example, it is used to produce Pentabromo-benzoic acid. This reaction needs reagent KMnO4. Meanwhile, it needs solvents Pyridine and H2O. The reaction time is 2 hours with reaction temperature of 90 °C. The yield is about 37.5 %.

Benzenemethanol, 2, 3, 4, 5, 6-pentabromo- can be used to produce Pentabromo-benzoic acid

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1c(c(Br)c(Br)c(Br)c1Br)CO
(2) InChI: InChI=1/C7H3Br5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2
(3) InChIKey: KKWHDMUCBWSKGL-UHFFFAOYAT

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