2-[(3,4-Dimethyl-2-oxo-2h-chromen-7-yl)oxy]propanoic acid
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Basic information
- CAS
35679-94-8- Standard SMILES
Cc1c(C)c2ccc(OC(C)C(=O)O)cc2oc1=O- InChIKey
HMPAASQVCHUFME-UHFFFAOYSA-N- Molecular formula
- C14H14O5
- Average molar mass
- 262.26 g/mol
- Monoisotopic mass
- 262.08412354
Names & identifiers
- Preferred name
- 2-[(3,4-Dimethyl-2-oxo-2h-chromen-7-yl)oxy]propanoic acid
- IUPAC
- 2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoic acid
- English name
- CHEMBRDG-BB 6138582
- Molecular formula
- C14H14O5
- Molecular weight
- 262.26
Names & synonyms
35679-94-82-[(3,4-dimethyl-2-oxo-2h-chromen-7-yl)oxy]propanoic acidMFCD020582892-((3,4-Dimethyl-2-oxo-2H-chromen-7-yl)oxy)propanoic acid2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoic acidNSC6287442-(3,4-dimethyl-2-oxo-chromen-7-yl)oxypropanoic acid2-[(3,4-Dimethyl-2-oxo-2H-chromen-7-yl)oxy]-propanoic acidpropanoic acid, 2-[(3,4-dimethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-Oprea1_5340902-[(3,4-Dimethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]propanoic acidCHEMBL1977119
Show more names
OTAVA-BB 1090069CHEMBRDG-BB 61385822-(3,4-DIMETHYL-2-OXO-2H-CHROMEN-7-YLOXY)-PROPIONIC ACID2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid(SALTDATA: FREE)
DTXSID40327066ALBB-015497CCG-19458AKOS005174899NSC-628744NCI60_009307VS-09298CS-0279570
Database identifiers
- CAS
35679-94-8- PubChem CID
- 363671
- DTXSID
DTXSID40327066- ChEMBL
CHEMBL1977119- EC Number
- 169-004-9
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 426
Physicochemical properties
- Boiling point
- 457.2 · 457.2±45.0 °C(Predicted)
- Density
- 1.278 · 1.278±0.06 g/cm3(Predicted)
- pka
- 3.1 · 3.10±0.10(Predicted)
- HazardClass
- IRRITANT
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
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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