1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxylic acid
Basic information
- CAS
5762-27-6- Standard SMILES
O=C1OC(C(=O)O)Cc2ccccc21- InChIKey
AMDCSPFANXXWQC-UHFFFAOYSA-N- Molecular formula
- C10H8O4
- Average molar mass
- 192.17 g/mol
- Monoisotopic mass
- 192.04225873
Names & identifiers
- Preferred name
- 1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxylic acid
- IUPAC
- 1-oxo-3,4-dihydroisochromene-3-carboxylic acid
- English name
- 1-Oxo-isochroman-3-carboxylic acid
- Molecular formula
- C10H8O4
- Molecular weight
- 192.17
Names & synonyms
1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxylic acidRefChem:435326981-251-15762-27-61-Oxo-isochroman-3-carboxylic acid1-Oxoisochroman-3-carboxylic acid1-oxoisochromane-3-carboxylic acidMFCD004836391-oxo-3,4-dihydroisochromene-3-carboxylic acid1-Oxo-3,4-dihydro-1H-isochromene-3-carboxylic acidNSC101137Dihydroisocumarincarbonsaure
Show more names
Oprea1_413406MLS000123442SCHEMBL2807200CHEMBL15241171-Oxoisochroman-3-carboxylicacid1H-2-Benzopyran-3-carboxylic acid, 3,4-dihydro-1-oxo-DTXSID80295316AMDCSPFANXXWQC-UHFFFAOYSA-N
Database identifiers
- CAS
5762-27-6- PubChem CID
- 265277
- DTXSID
DTXSID80295316- ChEMBL
CHEMBL1524117- EC Number
- 981-251-1
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 261
Physicochemical properties
- Melting point
- 153 °C · 153 °C
- Boiling point
- 471.5 · 471.5±45.0 °C(Predicted)
- Density
- 1.412 · 1.412±0.06 g/cm3(Predicted)
- pka
- 2.98 · 2.98±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227
- Precautionary statements
- 501 · P501-P210-P280-P370+P378-P403+P235
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22
- 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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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. 4 (100%)
Safety data
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
- Hazard statements
- H227
- Precautionary statements
- P501-P210-P280-P370+P378-P403+P235
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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