O-Cresol-D8
Properties
- Molecular formula
- C7D8O
- Molar mass
- 116.19 g/mol
- Exact mass
- 116.1077 Da
- logP
- 1.70Crippen estimate
- Polar surface area
- 20.2 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 1
Hazards
Danger
- H301 Toxic if swallowed100% of notifiers
- H311 Toxic in contact with skin100% of notifiers
- H315 Causes skin irritation95% of notifiers
- H318 Causes serious eye damage97.5% of notifiers
- H330 Fatal if inhaled95% of notifiers
Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P332+P317, P361+P364, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
203645-65-2SMILES
[2H]C1=C(C(=C(C(=C1[2H])C([2H])([2H])[2H])O[2H])[2H])[2H]InChIKey
QWVGKYWNOKOFNN-IWRLGKISSA-NInChI
InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3/i1D3,2D,3D,4D,5D/hDCharacterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ .¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 156.0, 130.5, 126.9, 124.9, 120.9, 115.5, 19.8.[M + H]+
[M + H]+ Calcd for C7HD8O 117.1150[M + Na]+
[M + Na]+ Calcd for C7D8NaO 139.0969Elemental analysis
Anal. Calcd for C7D8O: C, 72.36; H, 13.87.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with O-Cresol-D8
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.