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485187

Sigma-Aldrich

1-Bromohexane-d13

98 atom % D

Synonym(s):

Hexyl-d13 bromide

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About This Item

Linear Formula:
CD3C(CD2)4CD2Br
CAS Number:
130131-94-1
Molecular Weight:
178.15
MDL number:
MFCD00142597
UNSPSC Code:
12352116
PubChem Substance ID:
24872035
NACRES:
NA.12

isotopic purity

98 atom % D

Quality Level

200

Assay

99% (CP)

refractive index

n20/D 1.4475 (lit.)

bp

154-158 °C (lit.)

mp

−85 °C (lit.)

density

1.269 g/mL at 25 °C

mass shift

M+13

SMILES string

[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Br

InChI

1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2

InChI key

MNDIARAMWBIKFW-UTBWLCBWSA-N

Packaging

This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Pictograms

FlameExclamation mark
GHS02,GHS07

Signal Word

Warning

Hazard Statements

H226,H315,H319,H335

Hazard Classifications

Eye Irrit. 2 - Flam. Liq. 3 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

3 - Flammable liquids

WGK

WGK 2

Flash Point(F)

134.6 °F - closed cup

Flash Point(C)

57 °C - closed cup

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Certificates of Analysis (COA)

Lot/Batch Number
MBBC8748
EB2026
CX0186
03846DS
16115LU

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Caitlyn M Wolf et al.
Soft matter, 15(25), 5067-5083 (2019-06-12)
The molecular morphology and dynamics of conjugated polymers in the bulk solid state play a significant role in determining macroscopic charge transport properties. To understand this relationship, molecular dynamics (MD) simulations and quantum mechanical calculations are used to evaluate local

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