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Octadecane, 1-bromo-(CAS No. 112-89-0)

Octadecane, 1-bromo- C18H37Br (cas 112-89-0) Molecular Structure

112-89-0 Structure

Identification and Related Records

【Name】
Octadecane, 1-bromo-
【Iupac name】
1-bromooctadecane
【CAS Registry number】
112-89-0
【Synonyms】
NSC 5542
Octadecyl bromide
Stearyl bromide
n-Octadecyl bromide
【EINECS(EC#)】
204-013-4
【Molecular Formula】
C18H37Br (Products with the same molecular formula)
【Molecular Weight】
333.39
【Inchi】
InChI=1/C18H37Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3
【InChIKey】
WSULSMOGMLRGKU-UHFFFAOYSA-N
【Canonical SMILES】
CCCCCCCCCCCCCCCCCCBr
【MOL File】
112-89-0.mol

Chemical and Physical Properties

【Appearance】
white to greyish crystalline powder
【Density】
0.976
【Melting Point】
20-23℃
【Boiling Point】
214-216℃ (12 mmHg)
【Vapour】
2.4E-05mmHg at 25°C
【Refractive Index】
1.462-1.464
【Flash Point】
91 C
【Water】
insoluble
【Solubilities】
Insoluble (< 0.1 g/100ml at 25 C) AUTOIGNITION Appearance:white to greyish crystalline powder
Transport Information:50kgs
Hazard Symbols:3 (Packing Group: III) UN NO.
Safety:S24/25
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29033036
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:333.39038 [g/mol]
Molecular Formula:C18H37Br
XLogP3:10.3
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:16
Exact Mass:332.207864
MonoIsotopic Mass:332.207864
Topological Polar Surface Area:0
Heavy Atom Count:19
Formal Charge:0
Complexity:145
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1

Safety and Handling

【Hazard Codes】
3 (Packing Group: III) UN NO.
【Risk Statements】
R36/37/38
【Safety Statements 】
S24/25
【Transport】
50kgs

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