6-fluoro-4-oxo-4H-chromene-2-carboxylic acid
Basic information
- CAS
99199-59-4- Standard SMILES
O=C(O)c1cc(=O)c2cc(F)ccc2o1- InChIKey
JZJYDFADRMBXAW-UHFFFAOYSA-N- Molecular formula
- C10H5FO4
- Average molar mass
- 208.14 g/mol
- Monoisotopic mass
- 208.0171868
Names & identifiers
- Preferred name
- 6-fluoro-4-oxo-4H-chromene-2-carboxylic acid
- IUPAC
- 6-fluoro-4-oxochromene-2-carboxylic acid
- English name
- 6-Fluorochromone-2-carboxylic acid
- Molecular formula
- C10H5FO4
- Molecular weight
- 208.14
Names & synonyms
6-Fluoro-4-oxo-4H-chromene-2-carboxylic acid6-Fluoro-4-oxo-4H-1-benzopyran-2-carboxylic acidRefChem:543205619-404-999199-59-46-Fluorochromone-2-carboxylic acid6-fluoro-4-oxochromene-2-carboxylic acidMFCD030705436-fluoro-4-oxo-chromene-2-carboxylic AcidAC-53286-Fluorochromone-2-carboxylic acid, 98%Z90665583
Show more names
6-Fluorochromone-2-carboxylicAcid>6-Fluoro-4-oxochromene-2-carboxylic acid6-Fluorochromone-2-carboxylic acid, 97%,6-FLUORO-4-OXO-1-BENZOPYRAN-2-CARBOXYLIC ACID6-Fluoro-4-oxo-4H-benzopyran-2-carboxylic acid6-Fluoro-4-oxo-4H-chromene-2-carboxylicacid98%6-Fluoro-4-oxo-4H-chromene-2-carboxylic acid 98%
AMY334284H-1-Benzopyran-2-carboxylic acid, 6-fluoro-4-oxo-FT-0642392SCHEMBL2318176CHEMBL1213611DTXSID80399267SBB065732AKOS000117372
Database identifiers
- CAS
99199-59-4- PubChem CID
- 4096046
- DTXSID
DTXSID80399267- ChEMBL
CHEMBL1213611- EC Number
- 619-404-9
- Nikkaji
- J3.152.556J
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 336
Physicochemical properties
- Melting point
- 257 · 257-259°C
- Boiling point
- 347.5 · 347.5±42.0 °C(Predicted)
- Density
- 1.582 · 1.582±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 3.23 · 3.23±0.20(Predicted)
- color
- White to Almost white
- InChI
- 1S/C10H5FO4/c11-5-1-2-8-6(3-5)7(12)4-9(15-8)10(13)14/h1-4H,(H,13,14)
- InChIKey
- JZJYDFADRMBXAW-UHFFFAOYSA-N
- SMILES
- OC(=O)C1=CC(=O)c2cc(F)ccc2O1
- CAS DataBase Reference
- 99199 · 99199-59-4(CAS DataBase Reference)
- Comptox DTXSID
- 80399267 · DTXSID80399267
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
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 3 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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2932999099
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses6-Fluorochromone-2-carboxylic acid may be used as a matrix-assisted laser desorption ionization (MALDI) matrix for the trace analysis of areca alkaloids in human plasma.]
Upstream & downstream products
Downstream products
Related reactions
9 records
Compound notes
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