2-Oxo-2H-chromen-3-ylphosphonic acid

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Basic information

CAS: 13507-52-3
Standard SMILES: O=c1oc2ccccc2cc1P(=O)(O)O
InChIKey: JWJVZTRWTJHSOG-UHFFFAOYSA-N
Molecular formula: C9H7O5P
Average molar mass: 226.12 g/mol
Monoisotopic mass: 226.00311032

Names & identifiers

Preferred name: 2-Oxo-2H-chromen-3-ylphosphonic acid
IUPAC: (2-oxochromen-3-yl)phosphonic acid

Names & synonyms

2-Oxo-2H-chromen-3-ylphosphonic acid13507-52-3D7K6LTR6AV(2-oxochromen-3-yl)phosphonic acidNSC 102267NSC-102267DTXSID90159238P-(2-OXO-2H-1-BENZOPYRAN-3-YL)PHOSPHONIC ACIDPHOSPHONIC ACID, P-(2-OXO-2H-1-BENZOPYRAN-3-YL)-RefChem:88909DTXCID4081729UNII-D7K6LTR6AV

Show more names

NSC102267coumarin-3-phosphonic acid(2-Oxo-2H-1-benzopyran-3-yl)phosphonic acidNCIOpen2_006794SCHEMBL4917067CHEMBL1999872SCHEMBL30876784NCI60_000064

Database identifiers

CAS: 13507-52-3
PubChem CID: 265771
DTXSID: DTXSID90159238
ChEMBL: CHEMBL1999872
UNII: D7K6LTR6AV
Nikkaji: J1.016.114B

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 83.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 356

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Compound notes

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