2,5-Difluoromandelic acid
Basic information
- CAS
207853-61-0- Standard SMILES
O=C(O)C(O)c1cc(F)ccc1F- InChIKey
PATKDMCCMCSATF-UHFFFAOYSA-N- Molecular formula
- C8H6F2O3
- Average molar mass
- 188.13 g/mol
- Monoisotopic mass
- 188.02850037
Names & identifiers
- Preferred name
- 2,5-Difluoromandelic acid
- IUPAC
- 2-(2,5-difluorophenyl)-2-hydroxyacetic acid
- English name
- 2,5-Difluoromandelic acid
- Molecular formula
- C8H6F2O3
- Molecular weight
- 188.13
Names & synonyms
2,5-Difluoromandelic acid207853-61-02-(2,5-difluorophenyl)-2-hydroxyacetic acidMFCD00061297Benzeneacetic acid, 2,5-difluoro-alpha-hydroxy-(2,5-Difluorophenyl)(hydroxy)acetic acid2-(2,5-difluorophenyl)-2-hydroxy-acetic acidSCHEMBL1668569SCHEMBL31736255DTXSID70343274PATKDMCCMCSATF-UHFFFAOYSA-NSBB063936
Show more names
2,5-DifluoroMandelic2,5-Difluoromandelicacid95%2,5-Difluoromandelic acid 95%à-hydroxy-2,5-difluorophenylacetic acidalpha-Hydroxy-2,5-difluorophenylaceticacidBenzeneacetic acid, 2,5-difluoro-α-hydroxy-
AKOS009158212PS-65982,5-Difluoro-a-hydroxybenzeneacetic acidAC-10453SY314736DB-045366(2,5-Difluorophenyl)(hydroxy)acetic acid #2-(2,5-difluorophenyl)-2-hydroxyaceticacid
Database identifiers
- CAS
207853-61-0- PubChem CID
- 588649
- DTXSID
DTXSID70343274- EC Number
- 670-874-1
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- Melting point
- 110 · 110-112°C
- Boiling point
- 310.1 · 310.1±37.0 °C(Predicted)
- Density
- 1.522 · 1.522±0.06 g/cm3(Predicted)
- pka
- 3.17 · 3.17±0.10(Predicted)
- CAS DataBase Reference
- 207853 · 207853-61-0(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2918199890 · 2918199890
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 5 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
- 2918199890
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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