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| CAS No.: | 83929-71-9 |
|---|---|
| Name: | pentabromophenyl butyrate |
| Molecular Structure: | |
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| Formula: | C10H7Br5O2 |
| Molecular Weight: | 558.684 |
| Synonyms: | Pentabromophenyl butyrate;Butanoic acid pentabromophenyl ester;(2,3,4,5,6-Pentabromophenyl) butanoate; |
| EINECS: | 281-365-5 |
| Density: | 2.318 g/cm3 |
| Boiling Point: | 464 °C at 760 mmHg |
| Flash Point: | 234.4 °C |
| PSA: | 26.30000 |
| LogP: | 6.20460 |
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Specification
The Butanoic acid,2,3,4,5,6-pentabromophenyl ester, with the CAS registry number of 83929-71-9, is also known as Butanoic acid pentabromophenyl ester. Its EINECS registry number is 281-365-5. The molecular formula of this chemical is C10H7Br5O2 and its molecular weight is 558.68138. What's more, its IUPAC name is (2,3,4,5,6-Pentabromophenyl) butanoate.
Physical properties about Butanoic acid,2,3,4,5,6-pentabromophenyl ester are: (1)ACD/LogP: 6.06; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.06; (4)ACD/LogD (pH 7.4): 6.06; (5)ACD/BCF (pH 5.5): 23728.74; (6)ACD/BCF (pH 7.4): 23728.74; (7)ACD/KOC (pH 5.5): 47141.9; (8)ACD/KOC (pH 7.4): 47141.9; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 85.31 cm3; (15)Molar Volume: 240.9 cm3; (16)Polarizability: 33.81×10-24 cm3; (17)Surface Tension: 49.9 dyne/cm; (18)Density: 2.318 g/cm3; (19)Flash Point: 234.4 °C; (20)Enthalpy of Vaporization: 72.53 kJ/mol; (21)Boiling Point: 464 °C at 760 mmHg; (22)Vapour Pressure: 8.67E-09 mmHg at 25 °C.
Preparation of Butanoic acid,2,3,4,5,6-pentabromophenyl ester: this chemical is prepared by Na-Pentabrom-phenolat. The reaction needs reagent Cu2Br2. The reaction temperature is 160 - 170 °C. The yield is about 96 %.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc1c(OC(=O)CCC)c(Br)c(Br)c(Br)c1Br
(2) InChI: InChI=1/C10H7Br5O2/c1-2-3-4(16)17-10-8(14)6(12)5(11)7(13)9(10)15/h2-3H2,1H3
(3) InChIKey: HQJQYDVEVAJKDJ-UHFFFAOYAD