Basic information
- CAS
64398-43-2- Standard SMILES
CC1Cc2c(Cl)cc(C(=O)O)cc2C(=O)O1- InChIKey
CCFFMHQLCHYZLV-UHFFFAOYSA-N- Molecular formula
- C11H9ClO4
- Average molar mass
- 240.64 g/mol
- Monoisotopic mass
- 240.0189365
Names & identifiers
- Preferred name
- 7-Isochromancarboxylic acid, 5-chloro-3-methyl-1-oxo-
- IUPAC
- 5-chloro-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid
Names & synonyms
64398-43-2Dihydroisocoumarin acid7-ISOCHROMANCARBOXYLIC ACID, 5-CHLORO-3-METHYL-1-OXO-5-chloro-3-methyl-1-oxo-7-isochromancarboxylic acidDTXSID109829645-Chloro-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid
Database identifiers
- CAS
64398-43-2- PubChem CID
- 47358
- DTXSID
DTXSID10982964
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 317
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…