4-Penten-2-ol, 1,1,1-trifluoro-2-(trifluoromethyl)-

HCID 328870

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 646-97-9
Standard SMILES: C=CCC(O)(C(F)(F)F)C(F)(F)F
InChIKey: VHSCQANAKTXZTG-UHFFFAOYSA-N
Molecular formula: C6H6F6O
Average molar mass: 208.1 g/mol
Monoisotopic mass: 208.03228413

Names & identifiers

Preferred name: 4-Penten-2-ol, 1,1,1-trifluoro-2-(trifluoromethyl)-
IUPAC: 1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol
English name: 1,1,1-TRIFLUORO-2-(TRIFLUOROMETHYL)PENT-4-EN-2-OL
Molecular formula: C6H6F6O
Molecular weight: 208.1

Names & synonyms

4-Penten-2-ol, 1,1,1-trifluoro-2-(trifluoromethyl)-RefChem:526232613-651-6646-97-91,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol2-allylhexafluoroisopropanol1,1,1-Trifluoro-2-(trifluoromethyl)-4-penten-2-olMFCD03092986BTHB4-Penten-2-ol,1,1-trifluoro-2-(trifluoromethyl)-1,1,1-Trifluoro-2-(trifluoromethyl)-4-penten-2-ol #2-Allylhexafluoroisopropanol 97%

Show more names

ALLYLHEXAFLUOROISO-PROPANOL2-Allylhexafluoroisopropanol99%2-Allylhexafluoroisopropanol97%1,1-Bis(trifluoromethyl)-3-butene-1-olAllyl hexafluoroisopropanol (Allyl-HFIP)2-Allyl-1,1,1,3,3,3-hexafluoro-2-propanol1,1,1,2,3,3-hexafluoro-4-methyl-4-penten-2-ol

AMY6825NSC309805allylhexafluoroisopropanolallylhexafluoro-isopropanolFT-0610995SCHEMBL239594SCHEMBL8016612DTXSID40316970

Database identifiers

CAS: 646-97-9
PubChem CID: 328870
DTXSID: DTXSID40316970
EC Number: 613-651-6
Nikkaji: J117.107K

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 176

Physicochemical properties

Boiling point: 97 °C · 97 °C
Density: 1.36 g/ml · 1.36g/ml
refractive index: 1.332 to · 1.3320 to 1.3360
Flash point: 45 ° · 45°
pka: 9.62 · 9.62±0.29(Predicted)
form: clear liquid
color: Colorless to Light yellow
InChI: InChI=1S/C6H6F6O/c1-2-3-4(13,5(7,8)9)6(10,11)12/h2,13H,1,3H2
InChIKey: VHSCQANAKTXZTG-UHFFFAOYSA-N
SMILES: C(F)(F)(F)C(C(F)(F)F)(O)CC=C
CAS DataBase Reference: 646 · 646-97-9(CAS DataBase Reference)
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
Hazard Codes: Xi
Risk Statements: 10 · 10-36/37/38
Safety Statements: 16 · 16-26-36
RIDADR: 1987 · 1987
Hazard Note: Irritant
HazardClass: IRRITANT, LACHRYMATOR
PackingGroup: III
HS Code: 2905190098 · 2905190098
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (96.6%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 88 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 2 (96.6%)

Safety data

ridadr: 1987
hs_code: 2905190098
risk_code: 10-36/37/38
Signal word: Warning
Symbol(GHS): GHS02
hazard_code: Xi
hazard_note: Irritant
safety_code: 16-26-36
hazard_class: IRRITANT, LACHRYMATOR
packing_group: III
Hazard statements: H226
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235