3,3,4,4,4-Pentafluorobutan-2-ol

HCID 78991

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Basic information

CAS: 374-40-3
Standard SMILES: CC(O)C(F)(F)C(F)(F)F
InChIKey: BUGIAHXXBFVPGW-UHFFFAOYSA-N
Molecular formula: C4H5F5O
Average molar mass: 164.07 g/mol
Monoisotopic mass: 164.02605559

Names & identifiers

Preferred name: 3,3,4,4,4-Pentafluorobutan-2-ol
IUPAC: 3,3,4,4,4-pentafluorobutan-2-ol
English name: 3,3,4,4,4-Pentafluoro-2-butanol
Molecular formula: C4H5F5O
Molecular weight: 164.07

Names & synonyms

3,3,4,4,4-Pentafluorobutan-2-ol3,3,4,4,4-Pentafluoro-2-butanolEINECS 206-776-9RefChem:485105206-776-9374-40-33,3,4,4,4-Pentafluorobutanol-21-PentafluoroethylethanolMFCD00042432DTXSID70880134Pentafluorobutanol-21,1,1,2,2-pentafluorobutan-3-ol

Show more names

2-PENTAFLUOROBUTANOLPENTAFLUORO-2-BUTANOLPENTAFLUOROETHYLMETHYLCARBINOL4,4,4,3,3-PENTAFLUOROBUTAN-2-OL3,3,3,4,4-PENTAFLUOROBUTAN-2-OL

SCHEMBL507370SCHEMBL1766403SCHEMBL2872494SBB087752AKOS006230579AT46890racemic 3,3,4,4,4-pentafluoro-2-butanolNS00019009

Database identifiers

CAS: 374-40-3
PubChem CID: 78991
DTXSID: DTXSID70880134
EC Number: 206-776-9
Nikkaji: J213.571J

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 117

Physicochemical properties

Boiling point: 83 °C · 83 °C
Density: 1 · 1,315 g/cm3
refractive index: 1.315 · 1.315
Flash point: -25 °C · -25°C
form: liquid
pka: 12.52 · 12.52±0.20(Predicted)
color: Clear
CAS DataBase Reference: 374 · 374-40-3(CAS DataBase Reference)
EPA Substance Registry System: 1 · 1-Pentafluoroethylethanol (374-40-3)
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226-H319-H335-H302+H312+H332-H315
Precautionary statements: 210 · P210-P280-P301+P312
Hazard Codes: F
Risk Statements: 11 · 11-38
Safety Statements: 9 · 9-16-29-33
RIDADR: 1993 · 1993
HazardClass: FLAMMABLE
HS Code: 2905599890 · 2905599890

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.