Phen-2,3,4,5,6-d5-ol-d

C₆D₆OCAS 13127-88-3100.15 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆D₆O
Molar mass: 100.15 g/mol
Exact mass: 100.0795 Da
Melting point: 40–40.5 °C
logP: 1.39Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled16.7% of notifiers
H301 Toxic if swallowed83.3% of notifiers
H311 Toxic in contact with skin83.3% of notifiers
H314 Causes severe skin burns and eye damage83.3% of notifiers
H331 Toxic if inhaled33.3% of notifiers
H341 Suspected of causing genetic defects33.3% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure33.3% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P319, P321, P330, P361+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

13127-88-3

SMILES

[2H]Oc1c([2H])c([2H])c([2H])c([2H])c1[2H]

InChIKey

ISWSIDIOOBJBQZ-QNKSCLMFSA-N

InChI

InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/i1D,2D,3D,4D,5D/hD

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

Phenol-d6
Hexadeuteriophenol
1,2,3,4,5-Pentadeuterio-6-deuteriooxybenzene

Work with Phen-2,3,4,5,6-d5-ol-d

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 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.

Benzophenol108-95-2Unlabelled Sodium phenoxide139-02-6Salt, unlabelled Tetraphenylphosphonium phenoxide15464-47-8Salt, unlabelled

Similar compounds

(2H8)Naphthalene1146-65-233 % similar Toluene-D82037-26-533 % 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 Nitrobenzene-D54165-60-030 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook