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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:
1455693
EC Number:
224-014-3
MDL number:
MFCD00044415
UNSPSC Code:
12142201
PubChem Substance ID:
24849184
NACRES:
NA.21

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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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. It participates in the preparation of 2- and 3-phenyl-d5-thiophenes.

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Pictograms

Skull and crossbonesHealth hazard
GHS06,GHS08

Signal Word

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 Code

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

WGK

WGK 3

Flash Point(F)

190.4 °F

Flash Point(C)

88 °C

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Protonated tetramethyl p-tert-butylcalix [4] arene tetraketone: NMR evidence and probable structures.
Kriz J, et al.
Monatshefte fur Chemie / Chemical Monthly, 138(8), 735-740 (2007)
Arylation by aromatic nitro compounds at high temperatures. VII. Reactions of nitrobenzene and nitrobenzene-d5 with thiophene.
Fields EK and Meyerson S.
The Journal of Organic Chemistry, 35(1), 67-70 (1970)
Vibrational spectra of nitrobenzene-d5.
Laposa JD.
Spectrochimica Acta Part A: Molecular Spectroscopy, 35(1), 65-71 (1979)

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