Toluene-D8
Properties
- Molecular formula
- C7D8
- Molar mass
- 100.19 g/mol
- Exact mass
- 100.1128 Da
- Density
- 0.94 g/mL (at 25 °C)
- Melting point
- −84 °C
- Boiling point
- 105–120 °C
- logP
- 2.00Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 0
Hazards
Danger
- H225 Highly Flammable liquid and vapor93.4% of notifiers
- H304 May be fatal if swallowed and enters airways93.5% of notifiers
- H315 Causes skin irritation93.5% of notifiers
- H336 May cause drowsiness or dizziness93.5% of notifiers
- H361 Suspected of damaging fertility or the unborn child92.1% of notifiers
- H373 May causes damage to organs through prolonged or repeated exposure93.5% of notifiers
Aggregated from 557 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P318, P319, P321, P331, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
2037-26-5SMILES
[2H]c1c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c1[2H]InChIKey
YXFVVABEGXRONW-JGUCLWPXSA-NInChI
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i1D3,2D,3D,4D,5D,6DWeigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
6 names
- Benzene-1,2,3,4,5-d5, 6-(methyl-d3)-
- Benzene-d5, methyl-d3-
- 6-(Methyl-d3)benzene-1,2,3,4,5-d5
- Perdeuteriotoluene
- [2H8]Toluene
- 1,2,3,4,5-Pentadeuterio-6-(trideuteriomethyl)benzene
Work with Toluene-D8
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
3,6-Di(methyl-d3)benzene-1,2,4,5-d441051-88-162 % similar
(2H8)Naphthalene1146-65-233 % similar
Phen-2,3,4,5,6-d5-ol-d13127-88-333 % similar
Chloro(2H5)benzene3114-55-433 % similar
Bromobenzene-D54165-57-533 % similar
Benzen-2,3,4,5,6-d5-amine4165-61-133 % similar
O-Cresol-D8203645-65-232 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.