4,4,4-Trifluoro-3-methylbutanoic acid

HCID 136174

Notes Reactions

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Basic information

CAS: 348-75-4
Standard SMILES: CC(CC(=O)O)C(F)(F)F
InChIKey: FFZMMBKGTNDVRX-UHFFFAOYSA-N
Molecular formula: C5H7F3O2
Average molar mass: 156.1 g/mol
Monoisotopic mass: 156.03981412

Names & identifiers

Preferred name: 4,4,4-Trifluoro-3-methylbutanoic acid
IUPAC: 4,4,4-trifluoro-3-methylbutanoic acid
English name: 3-Trifluoromethylbutyric acid
Molecular formula: C5H7F3O2
Molecular weight: 156.1

Names & synonyms

348-75-44,4,4-trifluoro-3-methylbutanoic acidDTXSID40956279RefChem:506974DTXCID401384249679-388-43-(Trifluoromethyl)butyric acid3-Trifluoromethylbutyric acid3-methyl-4,4,4-trifluorobutyric acidMFCD000395333-(trifluoromethyl)butanoic acid4,4,4-trifluoro-3-methyl-butanoic Acid

Show more names

4,4,4-trifluoro-3-methylbutanoicaci3-(Trifluoromethyl)butyric acid 95%N-[2-[4-(2-formamidocyclohexyl)phenyl]cyclohexyl]formamide3-(Trifluoromethyl)butyric acid, 3-Methyl-4,4,4-trifluorobutanoic acid

Butanoic acid, 4,4,4-trifluoro-3-methyl-3-(Trifluoromethyl)butanoic acid 95%4,4,4-trifluoro-3-methyl butanoic acid3-trifluoromethylbutanoic acidSCHEMBL191972FFZMMBKGTNDVRX-UHFFFAOYSA-N3-(Trifluoromethyl)butyricacid95%(-)-3-trifluoromethylbutanoic acid

Database identifiers

CAS: 348-75-4
PubChem CID: 136174
DTXSID: DTXSID40956279
EC Number: 679-388-4
Nikkaji: J2.451.467F

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 129

Physicochemical properties

Boiling point: 90 °C · 90 °C
Density: 1.274 · 1.274±0.06 g/cm3(Predicted)
refractive index: 1.359 · 1.359
Flash point: 90 · 90-91°C/25mm
storage temp.: 2 · Storage temp. 2-8°C
form: liquid
pka: 4.08 · 4.08±0.10(Predicted)
color: Clear
BRN: 1760574 · 1760574
CAS DataBase Reference: 348 · 348-75-4(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3265 · 3265
Hazard Note: Corrosive
HazardClass: 8 · 8
PackingGroup: II
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

ridadr: 3265
hs_code: 2916399090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Hazard statements: H314-H318
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a