2,2-Difluorosuccinic acid
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Basic information
- CAS
665-31-6- Standard SMILES
O=C(O)CC(F)(F)C(=O)O- InChIKey
ZYLFHISLYSHWRH-UHFFFAOYSA-N- Molecular formula
- C4H4F2O4
- Average molar mass
- 154.07 g/mol
- Monoisotopic mass
- 154.00776505
Names & identifiers
- Preferred name
- 2,2-Difluorosuccinic acid
- IUPAC
- 2,2-difluorobutanedioic acid
- English name
- 2,2-Difluorosuccinic acid
- Molecular formula
- C4H4F2O4
- Molecular weight
- 154.07
Names & synonyms
2,2-Difluorosuccinic acidEINECS 211-558-1RefChem:441184211-558-1665-31-62,2-difluorobutanedioic acidMFCD00040970Butanedioic acid, 2,2-difluoro-C4H4F2O42,2-DifluorosuccinicacidTKW7W7K94GA835483
Show more names
2,2-difluorobutanal2,2-Difluorosuccinicacid,97%2,2-Difluorosuccinic acid 97%2,2-Difluorobutane-1,4-dioic acid
2,2-difluoro-butanedioic acidSCHEMBL2069147Succinic acid, 2,2-difluoro-6-ethoxy-2,4-dimethyl-quinolineDTXSID20216702ZYLFHISLYSHWRH-UHFFFAOYSA-MCCG-53254SBB086955
Database identifiers
- CAS
665-31-6- PubChem CID
- 69581
- DTXSID
DTXSID20216702- UNII
- TKW7W7K94G
- EC Number
- 211-558-1
- Nikkaji
- J79.781B
Properties
Computed structural propertiesFilling in
- XLogP
- 0
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 165
Physicochemical properties
- Melting point
- 144 · 144-145°C
- Boiling point
- 127 ℃ · 127℃
- Density
- 2.051 · 2.051
- Flash point
- 113 ℃ · 113℃
- storage temp.
- 2 · Storage temp. 2-8°C
- form
- powder
- pka
- 0.33 · 0.33±0.28(Predicted)
- color
- Off-white
- Water Solubility
- Soluble in water.
- BRN
- 1773355 · 1773355
- InChI
- 1S/C4H4F2O4/c5-4(6,3(9)10)1-2(7)8/h1H2,(H,7,8)(H,9,10)
- InChIKey
- ZYLFHISLYSHWRH-UHFFFAOYSA-N
- SMILES
- OC(=O)CC(F)(F)C(O)=O
- CAS DataBase Reference
- 665 · 665-31-6(CAS DataBase Reference)
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (85.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P337+P317, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (14.3%)
Safety data
- wgk
- WGK 3
- ridadr
- 3261
- hs_code
- 2917198090
- risk_code
- 34-36
- Signal word
- Warning
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xi
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45-28-27
- hazard_class
- 8
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H314-H318
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
Chemistry & industry
Applications
Uses2,2-Difluorosuccinic acid is used in the preparation of fluorofumaric acid. It is also used in enolate alkylation.
Suppliers
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Related reactions
15 records
Compound notes
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