CAS 422-64-0 Pentafluoropropionic acid (HCID 62356)

Overview

ion pairing reagent; RN given refers to parent cpd

Names & identifiers

Preferred name: Pentafluoropropionic acid
IUPAC: 2,2,3,3,3-pentafluoropropanoic acid
English name: Perfluoropropionic acid
Molecular formula: C3HF5O2
Molecular weight: 164.03

Names & synonyms

Pentafluoropropionic acidPerfluoropropionic acid422-64-0Propanoic acid, pentafluoro-PERFLUOROPROPANOIC ACIDPropionic acid, pentafluoro-DTXSID8059970Propanoic acid, 2,2,3,3,3-pentafluoro-2,2,3,3,3-Pentafluoropropionic acidPFPrA perfluoropropionic acidRefChem:860295378-77-8 (Na salt)

Show more names

Pentafluoropropionic acid (PFPA)IPC-PFFA-3uoropropionic AcidRARECHEM AL BO 0422Pentafluorpropionsure

509-09-1 (Ag(1+) salt)207-021-6Pentafluoropropanoic acid2,2,3,3,3-Pentafluoropropanoic acidPFPrAC3HF5O2MFCD00004170QB53AX6MW4

Database identifiers

CAS: 422-64-0
PubChem CID: 62356
DTXSID: DTXSID8059970
UNII: QB53AX6MW4
EC Number: 207-021-6
Nikkaji: J35.371J

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 147

Experimental & physicochemical properties

Chemical Classes · 2 items

Ionic Liquids -> Fluorinated Ionic Liquids

Ionic Liquids

PFAS · 6 items

PFAS -> Perfluorocarboxylic acids

PFAS -> Other/unspecified

PFAS -> Ultra Short Chain PFcarboxylic acids

PFAS -> Other/unspecified

PFAS

PFAS -> non-polymer

SpringerMaterials PropertiesDiamagnetic susceptibility

Collision Cross Section115.1 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: PFAS]

Physicochemical properties

Boiling point: 96 · 96-97 °C (lit.)
Density: 1.561 g/mL · 1.561 g/mL at 25 °C (lit.)
vapor density: 5.6 · ~5.6 (vs air)
vapor pressure: 40 mm · ~40 mm Hg ( 20 °C)
refractive index: 20 · n20/D 1.284(lit.)
Flash point: None
storage temp.: 30 °C · Store below +30°C.
Water Solubility: Soluble in water
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 0.38 · 0.38±0.10(Predicted)
form: Liquid
color: Clear colorless to slightly brown
Specific Gravity: 1.561 · 1.561
Sensitive: Hygroscopic
BRN: 1773387 · 1773387
Henry's Law Constant: 8.8 · 8.8×100 mol/(m3Pa) at 25℃, Kwan (2001)
Stability: hygroscopic
Major Application: PFAS testing
InChI: 1S/C3HF5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)
InChIKey: LRMSQVBRUNSOJL-UHFFFAOYSA-N
SMILES: OC(=O)C(F)(F)C(F)(F)F
CAS DataBase Reference: 422 · 422-64-0(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 53 AX6MW4 · QB53AX6MW4
NIST Chemistry Reference: Pentafluoropropionic acid(422-64-0)
EPA Substance Registry System: Pentafluoropropionic acid (422-64-0)
UNSPSC Code: 12352106 · 12352106
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 290 · H290-H314-H331
Precautionary statements: 234 · P234-P261-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 20 · 20-34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3265 · UN 3265 8/PG 2
WGK Germany: 3 · 3
RTECS: 6475000 · UF6475000
F: 3 · 3
Hazard Note: Corrosive
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29159080 · 29159080
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 InhalationEye · Acute Tox. 3 InhalationEye Dam. 1Met. Corr. 1Skin Corr. 1B
Toxicity: 10 orl-rat: · LD10 orl-rat: 750 mg/kg GTPZAB10(3),13,66

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Propanoic acid, pentafluoro-

2,2,3,3,3-Pentafluoropropionic acid: Does not have an individual approval but may be used under an appropriate group standard

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

Toxicology

RAIS Toxicity Values · 2 items

0.0005

ORD Current

USGS Health-Based Screening Levels for Evaluating Water-Quality · 5 items

Perfluoropropanoic acid (PFPrA)

PFAS

3

The HBSL is based on the Noncancer RfD from Office of Research and Development

Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP

Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 · 6 items

3.90e+01

5.80e+02

9.80e+00

4.00e-03

2.10e-03

5.00e-04

Hazard Quotient Level 3 or Cancer Risk Level 1E-04 · 6 items

1.20e+02

1.80e+03

2.90e+01

4.00e-03

5.00e-04

Volatile

Safety data

F: 3
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: UF6475000
ridadr: UN 3265 8/PG 2
hs_code: 29159080
Toxicity: LD10 orl-rat: 750 mg/kg GTPZAB10(3),13,66
risk_code: 20-34
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
Hazard statements: H290-H314-H331
Hazard Classifications: Acute Tox. 3 InhalationEye Dam. 1Met. Corr. 1Skin Corr. 1B
Precautionary statements: P234-P261-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Uses & manufacturing

Usesnon-polymer PFAS -> Textile and upholstery -> Textile and upholstery

Use ClassificationPFAS -> Ultra Short Chain PFcarboxylic acids

General Manufacturing InformationPropanoic acid, 2,2,3,3,3-pentafluoro-: ACTIVE

Applications · 3 items

UsesPentafluoropropionic acid is used as an efficient catalyst for the preparation of dibenzo[a, j] xanthenes by condensation reaction of beta-naphthol with aryl aldehydes.

UsesPentafluoropropionic acid (Perfluoropropionic acid) was used in the analysis of gentamicin with Gemini column by liquid chromatographic (LC) methods.

General DescriptionThe kinetics of the reaction of pentafluoropropionic acid with fluorine atoms was studied.