151955

Nitrobenzene-d₅

99.5 atom % D

• Synonym(s): Pentadeuteronitrobenzene
• 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

Properties

• 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

Description

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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Safety Information

• Pictograms: GHS06,GHS08
• Signal Word: Danger
• Hazard Statements: H301 + H311 + H331,H351,H360F,H372,H412
• Precautionary Statements: P202 - P273 - P280 - P301 + P310 - P302 + P352 + P312 - P304 + P340 + P311
• 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