Benzene-D6
Basic information
- CAS
1076-43-3- Standard SMILES
[2H]c1c([2H])c([2H])c([2H])c([2H])c1[2H]- InChIKey
UHOVQNZJYSORNB-MZWXYZOWSA-N- Molecular formula
- C6H6
- Average molar mass
- 84.15 g/mol
- Monoisotopic mass
- 84.08461067
Overview
Benzene-d6 is a volatile organic compound, a member of benzenes, an aromatic annulene and a deuterated compound. It has a role as a NMR solvent.
Names & identifiers
- Preferred name
- Benzene-D6
- IUPAC
- 1,2,3,4,5,6-hexadeuteriobenzene
- English name
- Benzene-D6
- Molecular formula
- C6D6
- Molecular weight
- 84.15
Names & synonyms
Benzene-d61076-43-3PerdeuterobenzeneD6-BenzeneBenzene-1,2,3,4,5,6-d6Pyrobenzoled6Benzald6Cyclohexatriened6Phened6Phenyl hydrided6EINECS 214-061-8DTXSID7037769
Show more names
HEXADEUTEROBENZENEBenze(2H6)benzeneBenzene-d6,99%Dhexadeuterio-benzeneBenzene-d6 solution48940-uENZENE-D6bemzene d6
(d6)Benzene[D6]benzeneBenzene(d6)UN1114d6BenzeneRefChem:117351DTXCID5017769Benzene1,2,3,4,5,6d6
Database identifiers
- CAS
1076-43-3- PubChem CID
- 71601
- DTXSID
DTXSID7037769- ChEBI
CHEBI:193039- EC Number
- 214-061-8
- Nikkaji
- J95.385G
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 15.5
Experimental & physicochemical properties
SolventsSolvents -> Aromatic Solvents
SpringerMaterials Propertiesoptical coefficient
Density0.95 @25 °C
Boiling Point79 °C @760 [mm Hg]
Melting Point7 °C
Physical DescriptionColorless to light yellow liquid with an aromatic odor; [NTP]
Physicochemical properties
- Melting point
- 6.8 °C · 6.8 °C(lit.)
- Boiling point
- 80 · 80,1°C
- Density
- 0.95 g/mL · 0.950 g/mL at 25 °C(lit.)
- vapor pressure
- 101 hPa · 101 hPa (20 °C)
- refractive index
- 20 · n20/D 1.497(lit.)
- Flash point
- 12 °F · 12 °F
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.8% (1 of 57) of reports.
Danger
H225 (98.2%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P203, P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P270, P280, P301+P316, P302+P352, P303+P361+P353, P305+P351+P338, P318, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 57 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzene-D6: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause blistering and CNS effects; [NTP] A skin and strong eye irritant; Harmful by ingestion (may cause lung damage by aspiration); [Sigma-Aldrich MSDS] See Benzene. See Deuterium.
Hazard Classes and CategoriesFlam. Liq. 2 (98.2%)
Lower Explosive Limit (LEL)14000 [ppm]
Safety & protection
Protective Action Criteria (PAC)
52 [ppm]
800 [ppm]
4000 [ppm]
Toxicology
Chemistry & industry
Uses & manufacturing
UsesUsed for styrene monomer, detergents, nylons, aniline, pesticides, solvents, and paint removers; [NTP]
Household ProductsInformation on 7 consumer products that contain Benzene-1,2,3,4,5,6-d6 in the following categories is provided:
General Manufacturing InformationBenzene-1,2,3,4,5,6-d6: ACTIVE
Applications
UsesIsotope labelled benzene, an organic compound that is a natural constituent of crude oil and one of the most basic petrochemicals.
UsesBenzene-d6 is a solvent used in nuclear magnetic resonance spectroscopy (NMR).
General DescriptionBenzene-d6 (C6D6) is deuterated benzene. Its Soret coefficient S(T) has been measured by transient holographic grating technique. Its synthesis,13C NMR, IR and MS spectra have been reported.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
1 records
Compound notes
Loading…