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151955

Sigma-Aldrich

Nitrobenzene-d5

99.5 atom % D

Synonym(s):

Pentadeuteronitrobenzene

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About This Item

Empirical Formula (Hill Notation):
C6D5NO2
CAS Number:
4165-60-0
Molecular Weight:
128.14
Beilstein/REAXYS Number:
1455693
EC Number:
224-014-3
MDL number:
MFCD00044415
UNSPSC Code:
12142201
PubChem Substance ID:
24849184
NACRES:
NA.21

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isotopic purity

99.5 atom % D

assay

99% (CP)

form

liquid

expl. lim.

0.34-6.3 % (lit.)

technique(s)

NMR: suitable

impurities

≤0.5% water
water

refractive index

n20/D 1.5498 (lit.)

bp

88 °C/12 mmHg (lit.)

mp

6 °C (lit.)

density

1.253 g/mL at 25 °C (lit.)

mass shift

M+5

SMILES string

[2H]c1c([2H])c([2H])c(c([2H])c1[2H])[N+]([O-])=O

InChI

1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D

InChI key

LQNUZADURLCDLV-RALIUCGRSA-N

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Show Differences

1 of 4

This Item
176605177970532975
Nitrobenzene-d5 99.5 atom % D

151955

Nitrobenzene-d5

Chlorobenzene-d5 99 atom % D

176605

Chlorobenzene-d5

Pyridine-d5 "100%", ≥99.96 atom % D

177970

Pyridine-d5

Pyridine-d5 ≥99.5 atom % D

532975

Pyridine-d5

assay

99% (CP)

assay

99% (CP)

assay

≥99% (CP)

assay

≥99% (CP)

technique(s)

NMR: suitable

technique(s)

GC/MS: suitable, NMR: suitable

technique(s)

NMR: suitable

technique(s)

NMR: suitable

isotopic purity

99.5 atom % D

isotopic purity

99 atom % D

isotopic purity

≥99.96 atom % D

isotopic purity

≥99.5 atom % D

mass shift

M+5

mass shift

M+5

mass shift

M+5

mass shift

M+5

Quality Level

200

Quality Level

200

Quality Level

200

Quality Level

200

form

liquid

form

liquid

form

liquid

form

liquid

General description

Nitrobenzene-d5 is also referred to as pentadeuteronitrobenzene. Structure of the complexes between tetramethyl p-tert-butylcalix[4]arene tetraketone and hydroxonium cation H3O+ in nitrobenzene-d5 have been investigated by NMR (Nuclear Magnetic Resonance) spectroscopy and DFT (Density Functional Theory) calculations.[1] It participates in the preparation of 2- and 3-phenyl-d5-thiophenes.[2]

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pictograms

Skull and crossbonesHealth hazard
GHS06,GHS08

signalword

Danger

Hazard Classifications

Acute Tox. 3 Dermal - Acute Tox. 3 Inhalation - Acute Tox. 3 Oral - Aquatic Chronic 3 - Carc. 2 - Repr. 1B - STOT RE 1 Inhalation

target_organs

Blood

Storage Class

6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials

wgk_germany

WGK 3

flash_point_f

190.4 °F

flash_point_c

88 °C

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number
MBBD9995
MBBD5272
MBBC9660
MBBC6480
MBBC0000V

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