3,6-Difluorophthalic acid
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Basic information
- CAS
651-97-8- Standard SMILES
O=C(O)c1c(F)ccc(F)c1C(=O)O- InChIKey
VFLMWMTWWZGXGA-UHFFFAOYSA-N- Molecular formula
- C8H4F2O4
- Average molar mass
- 202.11 g/mol
- Monoisotopic mass
- 202.00776505
Names & identifiers
- Preferred name
- 3,6-Difluorophthalic acid
- IUPAC
- 3,6-difluorophthalic acid
- English name
- 3,6-Difluorophthalic acid
- Molecular formula
- C8H4F2O4
- Molecular weight
- 202.11
Names & synonyms
3,6-difluorophthalic acid651-97-8DTXSID003491631,2-benzenedicarboxylic acid, 3,6-difluoro-RefChem:272363DTXCID60300235InChI=1/C8H4F2O4/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h1-2H,(H,11,12)(H,13,14MFCD038404991,4-Difluorophthalic acid3,6-difluorobenzene-1,2-dicarboxylic acid3,6-difluoro-phthalic acidSCHEMBL3309453
Show more names
3,6-Difluorophthalic a3,6-Difluorophthalicacid99%3,6-Difluorophthalic acid 99%1,2-Benzenedicarboxylicacid, 3,6-difluoro-
AKOS005145862CS-W015522AC-9808DS-15303SY1013013,5-Difluoro-1,2-benzenedicarboxylic acid3,6-Difluoro-1,2-benzenedicarboxylic AcidSCHEMBL30048528
Database identifiers
- CAS
651-97-8- PubChem CID
- 643385
- DTXSID
DTXSID00349163- EC Number
- 642-560-4
Properties
Computed structural propertiesFilling in
- XLogP
- 1.1
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 230
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 184 °C · 184°C
- Boiling point
- 357 · 357.0±42.0 °C(Predicted)
- Density
- 1.644 · 1.644±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 1.68 · 1.68±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
- CAS DataBase Reference
- 651 · 651-97-8(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2925199590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3,6-Difluorophthalic acid is a fluorinated analog of phthalic acid (P384480). Phthalic acid is an organic reagent that is used to synthesize phthalates.
Suppliers
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Related reactions
1 records
Compound notes
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