2-(Trifluoromethyl)phenol
Properties
- Molecular formula
- C7H5F3O
- Molar mass
- 162.11 g/mol
- Exact mass
- 162.0292 Da
- Melting point
- 45.5 °C
- Boiling point
- 147.5 °C
- logP
- 2.41Crippen estimate
- Polar surface area
- 20.2 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 0
Hazards
Danger
- H228 Flammable solid47.1% of notifiers
- H302 Harmful if swallowed51.8% of notifiers
- H312 Harmful in contact with skin51.8% of notifiers
- H315 Causes skin irritation50.6% of notifiers
- H318 Causes serious eye damage48.2% of notifiers
- H332 Harmful if inhaled51.8% of notifiers
- H335 May cause respiratory irritation49.4% of notifiers
Aggregated from 85 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P405, P501
Identifiers
CAS number
444-30-4SMILES
Oc1ccccc1C(F)(F)FInChIKey
ZOQOPXVJANRGJZ-UHFFFAOYSA-NInChI
InChI=1S/C7H5F3O/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4,11HWeigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
9 names
- Phenol, 2-(trifluoromethyl)-
- o-Cresol, α,α,α-trifluoro-
- o-Hydroxybenzotrifluoride
- o-(Trifluoromethyl)phenol
- α,α,α-Trifluoro-o-cresol
- o-α,α,α-Trifluorocresol
- NSC 88333
- 2-Hydroxybenzotrifluoride
- 2-Trifluoromethylphenol
Work with 2-(Trifluoromethyl)phenol
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
Similar compounds
2-Chloro-3-(trifluoromethyl)phenol138377-34-163 % similar
2-Fluoro-3-(trifluoromethyl)phenol207291-85-863 % similar
1,2-Bis(trifluoromethyl)benzene433-95-462 % similar
2-tert-Butylphenol88-18-654 % similar
4-Fluoro-2-(trifluoromethyl)phenol130047-19-752 % similar
5-Fluoro-2-(trifluoromethyl)phenol243459-91-852 % similar
4-Bromo-2-(trifluoromethyl)phenol50824-04-952 % similar
4-Hydroxy-3-(trifluoromethyl)benzonitrile124811-71-850 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds
Same formula
2,3,6-Trifluorobenzyl alcohol114152-19-1
2,4,6-Trifluorobenzyl alcohol118289-07-9
2,3,4-Trifluorobenzyl alcohol144284-24-2
2,4,5-Trifluorobenzyl alcohol144284-25-3
2,3,4-Trifluoroanisole203245-16-3
3,4,5-Trifluorobenzenemethanol220227-37-2
4-(Trifluoromethyl)phenol402-45-9
(Trifluoromethoxy)benzene456-55-3