4,4,4-Trifluoro-1-butanol
Properties
- Molecular formula
- C4H7F3O
- Molar mass
- 128.09 g/mol
- Exact mass
- 128.0449 Da
- Density
- 1.217 g/mL (at 25 °C)
- Boiling point
- 125 °C
- logP
- 1.32Crippen estimate
- Polar surface area
- 20.2 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 2
Hazards
Warning
- H226 Flammable liquid and vapor100% of notifiers
- H302 Harmful if swallowed83.3% of notifiers
- H315 Causes skin irritation16.7% of notifiers
- H319 Causes serious eye irritation95.8% of notifiers
- H335 May cause respiratory irritation14.6% of notifiers
Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
461-18-7SMILES
OCCCC(F)(F)FInChIKey
VKRFUGHXKNNIJO-UHFFFAOYSA-NInChI
InChI=1S/C4H7F3O/c5-4(6,7)2-1-3-8/h8H,1-3H2Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
2 names
- 1-Butanol, 4,4,4-trifluoro-
- 4,4,4-Trifluorobutanol
Work with 4,4,4-Trifluoro-1-butanol
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
4,4,5,5,5-Pentafluoro-1-pentanol148043-73-652 % similar
1,1,1-Trifluoro-4-iodobutane461-17-645 % similar
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1-nonanol80806-68-443 % similar
1,4-Butanediol110-63-441 % similar
Polytetrahydrofuran25190-06-141 % similar
1,3-Propanediol504-63-241 % similar
2,2,2-Trifluoroethanol75-89-840 % similar
1,5-Pentanediol111-29-539 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds