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855953-37-6

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Basic Information
CAS No.: 855953-37-6
Name: 21-Bromoheneicosanoic acid
Molecular Structure:
Molecular Structure of 855953-37-6 (21-Bromoheneicosanoic acid)
Formula: C21H41BrO2
Molecular Weight: 405.459
Synonyms: 21-Bromo-heneicosanecarboxylic acid;
Density: 1.058 g/cm3
Melting Point: 80-82 °C
Boiling Point: 487.3 °C at 760 mmHg
Flash Point: 248.5 °C
Hazard Symbols: IrritantXi
PSA: 37.30000
LogP: 7.87780
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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