4,4,4-Trifluorobutanoic acid (HCID 2777085)

Names & identifiers

Preferred name: 4,4,4-Trifluorobutanoic acid
IUPAC: 4,4,4-trifluorobutanoic acid
English name: 4,4,4-Trifluorobutyric acid
Molecular formula: C4H5F3O2
Molecular weight: 142.08

Names & synonyms

406-93-94,4,4-trifluorobutanoic acidRefChem:506989670-541-04,4,4-Trifluorobutyric AcidBUTANOIC ACID, 4,4,4-TRIFLUORO-4,4,4-trifluoro-butyric acidC4H5F3O2MFCD000776044,4,4-TrifluorobutyricAcid4,4,4 trifluorobutyric acidEF10052

Show more names

RARECHEM AL BO 09924,4-Trifluorobutyric acid4,4,4-Trifluorobutyricacid,97%4,4,4-Trifluorobutyric acid 97%4,4,4-Trifluorobutanoic acid 97%4,4,4-Trifluorobutyric acid, 98.0%4,4,4-Trifluorobutyricacid,min.98%

TrFCAs n=2SCHEMBL38157trifluoropropylcarboxylic acidSCHEMBL503581SCHEMBL8651993-trifluoromethylpropionic acid4, 4,4-trifluorobutyric acid4,4,4,-trifluorobutyric acid

Database identifiers

CAS: 406-93-9
PubChem CID: 2777085
DTXSID: DTXSID30380367
EC Number: 670-541-0
Nikkaji: J135.448E

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 107

Physicochemical properties

Melting point: 25 · 25-31 °C
Boiling point: 166 · 166-167°C
Density: 1 · >1.0
refractive index: 20 · n20/D 1.351
Flash point: 166 · 166-167°C
storage temp.: 2 · 2-8°C
pka: 1 · pK1:4.16 (25°C)
form: powder to lump
color: White to Almost white
Water Solubility: Soluble in water.
InChI: InChI=1S/C4H5F3O2/c5-4(6,7)2-1-3(8)9/h1-2H2,(H,8,9)
InChIKey: WTUCTMYLCMVYEX-UHFFFAOYSA-N
SMILES: C(O)(=O)CCC(F)(F)F
CAS DataBase Reference: 406 · 406-93-9(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P305+P351+P338-P310
Hazard Codes: C,Xi
Risk Statements: 34 · 34-36
Safety Statements: 26 · 26-36/37/39-45-20
RIDADR: 3265 · 3265
WGK Germany: 3 · 3
Hazard Note: Corrosive
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29159000 · 29159000
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
Limited Quantities: 1 Kg · 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

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 48 reports by companies from 6 notifications to the ECHA C&L Inventory.

Hazard information

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

Safety data

wgk: 3
ridadr: 3265
hs_code: 29159000
risk_code: 34-36
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xi
hazard_note: Corrosive
safety_code: 26-36/37/39-45-20
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P280-P305+P351+P338-P310

Chemistry & industry

Applications

Uses4,4,4-Trifluorobutyric acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.