CAS 507-52-8 1,1,1-Trifluoro-2-methylpropan-2-ol (HCID 68182)

Names & identifiers

Preferred name: 1,1,1-Trifluoro-2-methylpropan-2-ol
IUPAC: 1,1,1-trifluoro-2-methylpropan-2-ol
English name: 2-Trifluoromethyl-2-propanol
Molecular formula: C4H7F3O
Molecular weight: 128.09

Names & synonyms

507-52-81,1,1-Trifluoro-2-methylpropan-2-ol1,1,1-trifluoro-2-methyl-2-propanol2-Propanol, 1,1,1-trifluoro-2-methyl-EINECS 208-075-3MM78D29ULQNSC-3633DTXSID801987521-TRIFLUOROMETHYLISOPROPANOLNSC 3633TRIFLUORO-TERT-BUTYL ALCOHOLRefChem:409444

Show more names

SKL0672,2,2-Trifluoro-tert-Butanol2-Trifluoromethylisopropanol2-(TRIFLUOROMETHYL)-PROPANOL-22-TRIFLUOROMETHYL-2-PROPANOL 95%2-(Trifluoromethyl)propan-2-ol98%

DTXCID40121243208-075-32-Trifluoromethyl-2-propanol2-(Trifluoromethyl)propan-2-ol2-(trifluoromethyl)-2-propanolMFCD00014391NSC3633UNII-MM78D29ULQ

Database identifiers

CAS: 507-52-8
PubChem CID: 68182
DTXSID: DTXSID80198752
UNII: MM78D29ULQ
EC Number: 208-075-3
Nikkaji: J25.040F

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 83

Physicochemical properties

Melting point: 53 ℃ · 53℃
Boiling point: 83 °C · 83 °C (lit.)
Density: 1.17 g/mL · 1.17 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.3335(lit.)
Flash point: 59 °F · 59 °F
pka: 12.6 · 12.60±0.29(Predicted)
form: clear liquid
color: Colorless to Almost colorless
BRN: 1736196 · 1736196
InChI: 1S/C4H7F3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
InChIKey: OCGWWLDZAFOHGD-UHFFFAOYSA-N
SMILES: CC(C)(O)C(F)(F)F
CAS DataBase Reference: 507 · 507-52-8(CAS DataBase Reference)
FDA UNII: 78 D29ULQ · MM78D29ULQ
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Danger
Hazard statements: 225 · H225
Precautionary statements: 210 · P210
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: F
Risk Statements: 11 · 11
Safety Statements: 16 · 16-23-36
RIDADR: 1987 · 1987
WGK Germany: 3 · 3
Hazard Note: Flammable
HazardClass: 3 · 3
PackingGroup: II
HS Code: 2905599890 · 2905599890
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 · Flam. Liq. 2
Limited Quantities: 1 L · 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H225 (97.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H315 (14.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (14.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (14.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 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.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 2 (97.9%)；Skin Irrit. 2 (14.9%)；Eye Irrit. 2A (14.9%)；STOT SE 3 (14.9%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 1987
hs_code: 2905599890
risk_code: 11
Signal word: Danger
Symbol(GHS): GHS02
hazard_code: F
hazard_note: Flammable
safety_code: 16-23-36
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H225
Limited Quantities: 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Flam. Liq. 2
Precautionary statements: P210

Chemistry & industry

Applications · 2 items

Uses2-Trifluoromethyl-2-propanol may be employed as a solvent for the preparation of [18F]fluorothymidine. It may also be used in the synthesis of [2-(trifluoromethyl)-2-propyl nitrate] through nitration in nitric acid/trifluoroacetic anhydride.

General Description2-Trifluoromethyl-2-propanol is a fluorinated aliphatic alcohol. It can be prepared by reacting methyllithium, trifluoroacetone and trifluorovinyl bromide in ether. This can also be synthesized from the reaction between methylmagnesium bromide and 1,1,1-trifluoroacetone in ether.