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Heneicosanoic acid,21-bromo-

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Name

Heneicosanoic acid,21-bromo-

EINECS N/A
CAS No. 855953-37-6 Density 1.058 g/cm3
PSA 37.30000 LogP 7.87780
Solubility N/A Melting Point 80-82 °C
Formula C21H41BrO2 Boiling Point 487.3 °C at 760 mmHg
Molecular Weight 405.459 Flash Point 248.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 855953-37-6 (21-Bromoheneicosanoic acid) Hazard Symbols IrritantXi
Synonyms

21-Bromo-heneicosanecarboxylic acid;

 

Heneicosanoic acid,21-bromo- Specification

The Heneicosanoic acid,21-bromo-, with the CAS registry number 855953-37-6, is also known as 21-Bromo-heneicosanecarboxylic acid. This chemical's molecular formula is C21H41BrO2 and molecular weight is 405.46. What's more, its systematic name is called 21-Bromohenicosanoic acid. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Heneicosanoic acid,21-bromo- are: (1) ACD/LogP: 9.67; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 8.88; (4) ACD/LogD (pH 7.4): 7.08; (5) ACD/BCF (pH 5.5): 1000000; (6) ACD/BCF (pH 7.4): 33843.57; (7) ACD/KOC (pH 5.5): 695276.19; (8) ACD/KOC (pH 7.4): 11153.97; (9) #H bond acceptors: 2; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 20; (12) Polar Surface Area: 26.3 Å2; (13) Index of Refraction: 1.479; (14) Molar Refractivity: 108.63 cm3; (15) Molar Volume: 382.9 cm3; (16) Surface Tension: 36.5 dyne/cm; (17) Density: 1.058 g/cm3; (18)Flash Point: 248.5 °C; (19) Enthalpy of Vaporization: 82.48 kJ/mol; (20)Boiling Point: 487.3 °C at 760 mmHg; (21) Vapour Pressure: 7.87E-11 mmHg at 25°C; (22) Melting Point: 80-82 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: BrCCCCCCCCCCCCCCCCCCCCC(=O)O
(2) InChI: InChI=1/C21H41BrO2/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(23)24/h1-20H2,(H,23,24)
(3) InChIKey: CORVQSQOTLKNEI-UHFFFAOYAY

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