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26825-89-8

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Basic Information
CAS No.: 26825-89-8
Name: METHYL 16-BROMOHEXADECANOATE
Molecular Structure:
Molecular Structure of 26825-89-8 (METHYL 16-BROMOHEXADECANOATE)
Formula: C17H33BrO2
Molecular Weight: 349.352
Synonyms: 16-Bromohexadecanoicacid methyl ester;Methyl 16-bromohexadecanoate;Methyl 16-bromopalmitate;16-Bromo-hexadecanoic acid methyl ester;
Density: 1.072 g/cm3
Melting Point: 30-32 ºC
Boiling Point: 384.8 °C at 760 mmHg
Flash Point: 204.5 °C
Hazard Symbols: IrritantXi
Risk Codes: 36
Safety: 26
PSA: 26.30000
LogP: 6.01570
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Specification

The Hexadecanoic acid, 16-bromo-, methyl ester, with the CAS registry number 26825-89-8, is also known as 16-Bromo-hexadecanoic acid methyl ester. This chemical's molecular formula is C17H33BrO2 and molecular weight is 349.35. What's more, its systematic name is methyl 16-bromohexadecanoate. It is irritating to eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. 

Physical properties of Hexadecanoic acid, 16-bromo-, methyl ester are: (1)ACD/LogP: 7.48; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.48; (4)ACD/BCF (pH 5.5): 283547.47; (5)ACD/KOC (pH 5.5): 278332.16; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 16; (9)Polar Surface Area: 26.3 Å2; (10)Index of Refraction: 1.466; (11)Molar Refractivity: 90.31 cm3; (12)Molar Volume: 325.8 cm3; (13)Surface Tension: 33.7 dyne/cm; (14)Density: 1.072 g/cm3; (15)Flash Point: 204.5 °C; (16)Enthalpy of Vaporization: 63.35 kJ/mol; (17)Boiling Point: 384.8 °C at 760 mmHg; (18)Vapour Pressure: 3.99E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCCCCCCCCCCCCCCCC(=O)OC
(2)InChI: InChI=1S/C17H33BrO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h2-16H2,1H3
(3)InChIKey: ZYTQDEJMRYPSHE-UHFFFAOYSA-N