3-[3,5-Bis(trifluoromethyl)phenyl]prop-2-yn-1-ol

C₁₁H₆F₆OCAS 81613-61-8268.16 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Alkyne

Properties

Molecular formula: C₁₁H₆F₆O
Molar mass: 268.16 g/mol
Exact mass: 268.0323 Da
logP: 3.07Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

81613-61-8

SMILES

C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C#CCO

InChIKey

UWJBHKXJMSHKKD-UHFFFAOYSA-N

InChI

InChI=1S/C11H6F6O/c12-10(13,14)8-4-7(2-1-3-18)5-9(6-8)11(15,16)17/h4-6,18H,3H2

Weigh it out

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

Work with 3-[3,5-Bis(trifluoromethyl)phenyl]prop-2-yn-1-ol

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

Similar compounds

3,5-Bis(trifluoromethyl)benzonitrile27126-93-852 % similar 3,5-Bis(trifluoromethyl)benzenemethanol32707-89-447 % similar 1-Ethynyl-3,5-bis(trifluoromethyl)benzene88444-81-947 % similar 1,3,5-Tris(trifluoromethyl)benzene729-81-746 % similar 3-Fluoro-5-(trifluoromethyl)benzonitrile149793-69-144 % similar 3-Phenyl-2-propyn-1-ol1504-58-144 % similar 3,5-Bis(trifluoromethyl)phenol349-58-642 % similar 3-Fluoro-5-(trifluoromethyl)benzyl alcohol184970-29-441 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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