Basic information
- Standard SMILES
O=C(O)C(F)F- InChIKey
PBWZKZYHONABLN-UHFFFAOYSA-N- Molecular formula
- C2H2F2O2
- Average molar mass
- 96.03 g/mol
- Monoisotopic mass
- 96.00228574
Overview
Difluoroacetic acid is a monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by fluorines. It is a monocarboxylic acid and an organofluorine compound. It is functionally related to an acetic acid. It is a conjugate acid of a difluoroacetate.
Names & identifiers
- Preferred name
- Difluoroacetic acid
- IUPAC
- 2,2-difluoroacetic acid
- English name
- Difluoroacetic acid
- Molecular formula
- C2H2F2O2
- Molecular weight
- 96.03
Names & synonyms
DIFLUOROACETIC ACID381-73-7Acetic acid, difluoro-ZQK1C95K3NAcetic acid, 2,2-difluoro-DTXSID2059932CHEBI:23716RefChem:133589DTXCID5039430206-839-02,2-Difluoroacetic acidDifluoressigsaeure
Show more names
DIFLUOROACETATEifluoroaceticaciVITAS-BB TBB000649difluoro-aceticaciDifluoroaceticacid98%Twotrifluoroacetic acid
1,1-difluoroacetic acidC2H2F2O2MFCD00004220EINECS 206-839-0UNII-ZQK1C95K3NBRN 1098588AI3-28548difluoracetic acid
Database identifiers
- CAS
381-73-7- PubChem CID
- 9788
- DTXSID
DTXSID2059932- ChEMBL
CHEMBL453969- ChEBI
CHEBI:23716- UNII
- ZQK1C95K3N
- EC Number
- 206-839-0
- Nikkaji
- J54.208C
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 60.6
Experimental & physicochemical properties
SpringerMaterials PropertiesCoriolis coupling
Physicochemical properties
- Melting point
- -1 °C · -1 °C (lit.)
- Boiling point
- 132 · 132-134 °C (lit.)
- Density
- 1.526 g/mL · 1.526 g/mL at 25 °C (lit.)
- vapor pressure
- 11.7 hPa · 11.7hPa at 25℃
- refractive index
- 20 · n20/D 1.344(lit.)
- Flash point
- 174 °F · 174 °F
- storage temp.
- 2 · 2-8°C
- solubility
- 540.54 g/L · 540.54g/L in organic solvents at 20 ℃
- form
- Liquid
- pka
- 1 · pK1:1.33 (25°C)
- color
- Clear colorless to light brown
- Specific Gravity
- 1.527 · 1.527 (20℃)
- Water Solubility
- 1000 g/L · 1000g/L at 37℃
- BRN
- 1098588 · 1098588
- Henry's Law Constant
- 3 · 3.0×102 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
- InChI
- 1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)
- InChIKey
- PBWZKZYHONABLN-UHFFFAOYSA-N
- SMILES
- OC(=O)C(F)F
- LogP
- 0.601 at · 0.601 at 37℃
- CAS DataBase Reference
- 381 · 381-73-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 C95K3N · ZQK1C95K3N
- NIST Chemistry Reference
- Difluoroacetic acid(381-73-7)
- EPA Substance Registry System
- Acetic acid, difluoro- (381-73-7)
- UNSPSC Code
- 41116004 · 41116004
- NACRES
- 21 · NB.21
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 314 · H314-H332-H412
- Precautionary statements
- 261 · P261-P273-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C
- Risk Statements
- 34 · 34-35
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 3265 · UN 3265 8/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 9900000 · AG9900000
- Hazard Note
- Corrosive
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29159080 · 29159080
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 4 InhalationAquatic · Acute Tox. 4 InhalationAquatic Chronic 3Eye Dam. 1Skin Corr. 1A
- REACH Registrations
- Inactive
- Limited Quantities
- 1 L · 1.0 L (0.3 gallons) (liquid) or 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
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 52 reports by companies from 9 notifications to the ECHA C&L Inventory.
Danger
H227: Combustible liquid [Warning Flammable liquids]
Hazard information
Regulatory Information
Regulation (EC) No 396/2005 (amended)
Status: Cease Manufacture Update: 08-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11679
Acetic acid, difluoro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories
Skin Corr. 1A (100%)
Flammable liquids - Category 4
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AG9900000
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29159080
- risk_code
- 34-35
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- H314-H332-H412
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Inactive
- Hazard Classifications
- Acute Tox. 4 InhalationAquatic Chronic 3Eye Dam. 1Skin Corr. 1A
- Precautionary statements
- P261-P273-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2,2-difluoro-: ACTIVE
Applications
UsesUsed in the preparation of 2-difluoromethylbenzimidazoles, -oxazoles and -thiazoles from ortho-substituted anilines mediated by triphenylphoshine.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: A monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by fluorines.
Related reactions
107 records
Linked notes
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