3-(Trifluoromethyl)phenol
Properties
- Molecular formula
- C7H5F3O
- Molar mass
- 162.11 g/mol
- Exact mass
- 162.0292 Da
- Density
- 1.3458 g/mL (at 25 °C)
- Melting point
- −1.8 °C
- Boiling point
- 178 °C
- logP
- 2.41Crippen estimate
- Polar surface area
- 20.2 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 0
Hazards
Danger
- H301 Toxic if swallowed31.5% of notifiers
- H302 Harmful if swallowed33.9% of notifiers
- H312 Harmful in contact with skin37.9% of notifiers
- H314 Causes severe skin burns and eye damage66.1% of notifiers
- H315 Causes skin irritation33.1% of notifiers
- H318 Causes serious eye damage29% of notifiers
- H319 Causes serious eye irritation31.5% of notifiers
- H335 May cause respiratory irritation32.3% of notifiers
- H412 Harmful to aquatic life with long lasting effects62.1% of notifiers
Aggregated from 124 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501
Identifiers
CAS number
98-17-9SMILES
Oc1cccc(C(F)(F)F)c1InChIKey
UGEJOEBBMPOJMT-UHFFFAOYSA-NInChI
InChI=1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11HWeigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
9 names
- 3-Hydroxybenzotrifluoride
- α,α,α-Trifluoro-m-cresol
- m-α,α,α-Trifluorocresol
- 5-Trifluoromethylphenol
- Phenol, 3-(trifluoromethyl)-
- m-Cresol, α,α,α-trifluoro-
- m-Hydroxybenzotrifluoride
- m-(Trifluoromethyl)phenol
- NSC 9884
Work with 3-(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
3,5-Bis(trifluoromethyl)benzene402-31-365 % similar
3,5-Bis(trifluoromethyl)phenol349-58-660 % similar
3-tert-Butylphenol585-34-257 % similar
Alpha,alpha,alpha,3-Tetrafluorotoluene401-80-956 % similar
3-Chlorobenzotrifluoride98-15-754 % similar
3-Chloro-5-hydroxybenzotrifluoride570391-18-353 % similar
Resorcinol108-46-352 % similar
1-(Trichloromethyl)-3-(trifluoromethyl)benzene16766-90-852 % 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
2-(Trifluoromethyl)phenol444-30-4