175870

Benzene-D₆

"100%", 99.96 atom % D

• Synonym(s): Hexadeuterobenzene
• Empirical Formula (Hill Notation): C₆D₆
• CAS Number: 1076-43-3
• Molecular Weight: 84.15
• Beilstein: 1905426
• EC Number: 214-061-8
• MDL number: MFCD00003010
• UNSPSC Code: 12142201
• PubChem Substance ID: 24850534
• NACRES: NA.21

Properties

• isotopic purity: 99.96 atom % D
• Assay: ≥99% (CP)
• form: liquid
• expl. lim.: 0.34-6.3 % (lit.)
• technique(s): NMR: suitable
• impurities: ≤0.0100% water; water
• refractive index: n20/D 1.497 (lit.)
• bp: 79.1 °C/760 mmHg (lit.)
• mp: 6.8 °C (lit.)
• density: 0.950 g/mL at 25 °C (lit.)
• mass shift: M+6
• SMILES string: [2H]c1c([2H])c([2H])c([2H])c([2H])c1[2H]
• InChI: 1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D
• InChI key: UHOVQNZJYSORNB-MZWXYZOWSA-N

Description

General description

Benzene-d₆ (C₆D₆) is a deuterated derivative of benzene. It is 100% isotopically enriched NMR (Nuclear Magnetic Resonance) solvent. It is widely employed in high resolution NMR studies due to its high chemical and isotopic purity. Its Soret coefficient S(T) has been measured by the transient holographic grating technique. Its first resonance Raman spectrum and infrared absorption intensities (in the range of 5000-450cm^-1) have been reported. It participates in the synthesis of isotopically labeled samples.

Application

Benzene-d₆ may be used as a ¹H and ¹³C-NMR solvent. It may also be used for the synthesis of isotopically labeled samples and for the internal calibration of benzene stock solution during headspace-solid-phase microextraction.

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Safety Information

• Pictograms: GHS02,GHS08,GHS07
• Signal Word: Danger
• Hazard Statements: H225,H304,H315,H319,H340,H350,H372,H412
• Precautionary Statements: P210 - P273 - P301 + P310 - P303 + P361 + P353 - P305 + P351 + P338 - P331
• Hazard Classifications: Aquatic Chronic 3 - Asp. Tox. 1 - Carc. 1A - Eye Irrit. 2 - Flam. Liq. 2 - Muta. 1B - Skin Irrit. 2 - STOT RE 1
• Target Organs: Blood
• Storage Class Code: 3 - Flammable liquids
• WGK: WGK 3
• Flash Point(F): 12.2 °F - closed cup
• Flash Point(C): -11 °C - closed cup
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves