Deuterated benzene
Properties
- Molecular formula
- C6D6
- Molar mass
- 84.15 g/mol
- Exact mass
- 84.0846 Da
- Density
- 0.954 g/mL (at 17 °C)
- Melting point
- −1 °C
- Boiling point
- 82.5 °C
- logP
- 1.69Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 0
Hazards
Danger
- H225 Highly Flammable liquid and vapor98.2% of notifiers
- H304 May be fatal if swallowed and enters airways80.7% of notifiers
- H315 Causes skin irritation73.7% of notifiers
- H319 Causes serious eye irritation73.7% of notifiers
- H340 May cause genetic defects71.9% of notifiers
- H350 May cause cancer87.7% of notifiers
- H372 Causes damage to organs through prolonged or repeated exposure80.7% of notifiers
Aggregated from 57 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
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, P501
Identifiers
CAS number
1076-43-3SMILES
[2H]c1c([2H])c([2H])c([2H])c([2H])c1[2H]InChIKey
UHOVQNZJYSORNB-MZWXYZOWSA-NInChI
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6DWeigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
8 names
- Benzene-1,2,3,4,5,6-d6
- Benzene-d6
- Hexadeuterobenzene
- Perdeuterobenzene
- Perdeuteriobenzene
- Hexadeuteriobenzene
- Deuterobenzene
- Perdeuterated benzene
Work with Deuterated benzene
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
Tanimoto similarity of circular fingerprints over the whole catalogue.