4-(3-(Trifluoromethyl)-3H-diazirin-3-yl)benzyl Alcohol

C₉H₇F₃N₂OCAS 87736-88-7216.16 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide

Properties

Molecular formula: C₉H₇F₃N₂O
Molar mass: 216.16 g/mol
Exact mass: 216.0510 Da
logP: 2.36Crippen estimate
Polar surface area: 45.0 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

87736-88-7

SMILES

C1=CC(=CC=C1CO)C2(N=N2)C(F)(F)F

InChIKey

UZHHTEASLDJYBO-UHFFFAOYSA-N

InChI

InChI=1S/C9H7F3N2O/c10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7/h1-4,15H,5H2

Weigh it out

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

Names and synonyms

1 names

4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzyl alcohol

Work with 4-(3-(Trifluoromethyl)-3H-diazirin-3-yl)benzyl Alcohol

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-(4-(Iodomethyl)phenyl)-3-(trifluoromethyl)-3H-diazirine95758-92-263 % similar 4-(Trifluoromethyl)benzenemethanol349-95-157 % similar 4-(1-Azi-2,2,2-trifluoroethyl)benzoic acid85559-46-249 % similar 4-tert-Butylbenzyl alcohol877-65-647 % similar 1,4-Benzenedimethanol589-29-746 % similar 4-(Trifluoromethoxy)benzenemethanol1736-74-943 % similar 4-((Trifluoromethyl)thio)benzenemethanol56456-52-143 % similar 4-Fluorobenzyl alcohol459-56-342 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Oxo-3-(trifluoromethyl)-1(2H)-pyridinepropanenitrile175277-60-8 3-(2-Oxo-5-(trifluoromethyl)pyridin-1(2H)-yl)propanenitrile175277-71-1

Elsewhere

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