CAS 889940-13-0 3,3,3-Trifluoro-2,2-dimethylpropanoic acid (HCID 19867367)

Substructure search Find similar structures

Basic information

CAS: 889940-13-0
Standard SMILES: CC(C)(C(=O)O)C(F)(F)F
InChIKey: VMFSJVUPIXOCFO-UHFFFAOYSA-N
Molecular formula: C5H7F3O2
Average molar mass: 156.1 g/mol
Monoisotopic mass: 156.03981412

Names & identifiers

Preferred name: 3,3,3-Trifluoro-2,2-dimethylpropanoic acid
IUPAC: 3,3,3-trifluoro-2,2-dimethylpropanoic acid
English name: 3,3,3-Trifluoro-2,2-dimethylpropionic acid
Molecular formula: C5H7F3O2
Molecular weight: 156.1

Names & synonyms

889940-13-03,3,3-trifluoro-2,2-dimethylpropanoic acidDTXSID00600802RefChem:90730DTXCID80551560632-961-23,3,3-Trifluoro-2,2-dimethylpropionic acidMFCD084458193,3,3-Trifluoro-2,2-dimethyl-propionic acidAKOS005063382DS-9198SY023457

Show more names

3,3,3-TRIFLUORO-2,2-DIMETHYLPROPIONIC3,3-Trifluoro-2,2-diMethylpropionic acid3,3,3-TRIFLUORO-2,2-DIMETHYLPROPIONIC A&3,3,3-TRIFLUORO-2,2-DIMETHYLPROPIONIC A&Propanoic acid, 3,3,3-trifluoro-2,2-diMethyl-3,3,3-Trifluoro-2,2-dimethylpropionic acid 97%

T3450EN300-1264413,3,3-Trifluoro-2,2-dimethylpropionic acid, 97%AMY30022-(Trifluoromethyl)-2-methylpropanoic acidFT-06779603,3,3-trifluoro-2,2-dimethyl propanoic acid3,3,3-trifluoro-2,2-dimethyl-propanoic acid

Database identifiers

CAS: 889940-13-0
PubChem CID: 19867367
DTXSID: DTXSID00600802
EC Number: 632-961-2

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 147

Physicochemical properties

Melting point: 66 · 66-71 °C
Boiling point: 76 · 76-77°C/14mm
Density: 1.278 · 1.278±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 3.1 · 3.10±0.10(Predicted)
color: White to Off-White
InChI: InChI=1S/C5H7F3O2/c1-4(2,3(9)10)5(6,7)8/h1-2H3,(H,9,10)
InChIKey: VMFSJVUPIXOCFO-UHFFFAOYSA-N
SMILES: C(O)(=O)C(C)(C)C(F)(F)F
CAS DataBase Reference: 889940 · 889940-13-0
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (18.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (18.8%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 3261
hs_code: 29159000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements

Chemistry & industry

Applications

Uses3,3,3-Trifluoro-2,2-dimethylpropanoic Acid, is an organic buliding blocks, that can be used in the synthesis of variety of pharmaceutical compounds, such as inhibitors.