Benzene-d6 | CAS No. 1076-43-3

Benzene-d6

Basic Information

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CAS Number

1076-43-3

Molecular Formula

C6D6

Molecular Weight

84.15 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Hydrocarbons

Basic Physical Properties

Melting Point

6.8 °C

Boiling Point

79.1 °C/760 mmHg

Water Solubility

Slightly Soluble in water.

Solubility

Miscible with most organic solvents.

Refractive Index

n20/D 1.497(lit.)

SMILES

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c1([2H])c([2H])c([2H])c(c(c1[2H])[2H])[2H]

InChI

InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D

InChIKey

UHOVQNZJYSORNB-MZWXYZOWSA-N

LogP

1.6865999999999999

Topological Polar Surface Area

0.0 Å²

Hydrogen Bond Donor/Acceptor

0 / 0

Complexity

15.5

Safety Information

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GHS Hazard Pictograms

H301

H311

H331

H340

H350

H370

Hazard Statement

H301 Toxic if swallowed
Acute toxicity, oral

H311 Toxic in contact with skin
Acute toxicity, dermal

H331 Toxic if inhaled
Acute toxicity, inhalation

H340 May cause genetic defects
Germ cell mutagenicity

H350 May cause cancer
Carcinogenicity

H370 Causes damage to organs
Specific target organ toxicity, single exposure

Hazard Class

Class 3 Class 3

Stability

Stable. Incompatible with oxidizing agents, acids, bases, halogens, metal salts. Protect from moisture. Highly flammable.

Sensitiveness

Moisture Sensitive

Explosive Limit

1.4-8.0%(V)

Synonyms & References

English

Benzene-d6
Benzenedisotopicpurity
BENZENE-D7
3 Component Deuterated ISTD Standard
4 Component Deuterated ISTD Standard
Benzene-d6 solution
Benzene-d6neat
C6H6
ASTM
C6D6
Deuterated benzene
Deuterated Internal
EPA Gasoline Refinery Internal Standard Mix
hexadeuteriobenzene
Hexadeuterobenzene
Perdeuterobenzene
Surrogate Standard Evaluation Mix
Perdeuterated benzene
Perdeuteriobenzene
48940-u
D6-Benzene
bemzene d6
(2H6)benzene
Benzene-D6C6d6
BenzeneD6>99.6%
Benzene-d6 "BenzeneD6>99.96%
Benzene-1,2,3,4,5,6-d6
Benzene D6
UHOVQNZJYSORNB-MZWXYZOWSA-N
1,2,3,4,5,6-hexadeuteriobenzene
Benzene D6 2000 microg/mL in Methanol

MDL Number

MFCD00003010

Customs Code

29022000

FAQ

What are the physical and chemical properties of Benzene-d6 (CAS: 1076-43-3)?

Benzene-d6 is a colorless liquid with a molecular weight of 114.17 g/mol. It has a low solubility in water but is highly soluble in organic solvents. This compound is less reactive than benzene due to the deuterium substitution. Benzene-d6 exhibits a high boiling point and is flammable. It is often used in NMR spectroscopy as an internal standard.

How is Benzene-d6 (CAS: 1076-43-3) typically synthesized?

Benzene-d6 is synthesized by deuterium labeling of benzene. The reaction involves the replacement of hydrogen atoms in benzene with deuterium atoms using a deuterium source and a suitable catalyst, such as palladium or rhodium. The yield is typically around 90-95%, with good selectivity towards deuterium substitution.

What industries use Benzene-d6 (CAS: 1076-43-3)?

Benzene-d6 is primarily used in the field of analytical chemistry, particularly in nuclear magnetic resonance (NMR) spectroscopy. It serves as an internal standard in NMR analysis, aiding in the accurate measurement of chemical shifts. Additionally, it has applications in the pharmaceutical industry for quality control and in the semiconductor industry for precise chemical analysis.

What precautions should be taken when handling Benzene-d6 (CAS: 1076-43-3)?

Benzene-d6 should be handled with caution due to its flammability and potential health effects. Lab personnel should wear appropriate personal protective equipment (PPE), including safety glasses and gloves. It should be stored in a cool, well-ventilated area, away from sources of ignition. In case of spill, it should be cleaned up immediately using appropriate methods, and the area should be fumigated. A Safety Data Sheet (SDS) should always be consulted for detailed handling procedures.