Basic information
- CAS
97070-49-0- Standard SMILES
COC(=O)c1cccc(C(=O)Cl)c1O- InChIKey
QQSGTPUBGPASTG-UHFFFAOYSA-N- Molecular formula
- C9H7ClO4
- Average molar mass
- 214.6 g/mol
- Monoisotopic mass
- 214.0032864
Names & identifiers
- Preferred name
- Methyl 3-(chlorocarbonyl)-2-hydroxybenzoate
- IUPAC
- methyl 3-carbonochloridoyl-2-hydroxybenzoate
- English name
- Benzoic acid, 3-(chlorocarbonyl)-2-hydroxy-, methyl ester (9CI)
- Molecular formula
- C9H7ClO4
- Molecular weight
- 214.6
Names & synonyms
97070-49-0Methyl 3-(chlorocarbonyl)-2-hydroxybenzoateDTXSID50664459methyl 3-carbonochloridoyl-2-hydroxybenzoateBenzoic acid, 3-(chlorocarbonyl)-2-hydroxy-, methyl esterBenzoic acid, 3-(chlorocarbonyl)-2-hydroxy-, methyl ester (9CI)
Database identifiers
- CAS
97070-49-0- PubChem CID
- 45081237
- DTXSID
DTXSID50664459
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 241
Physicochemical properties
- Boiling point
- 306.8 · 306.8±32.0 °C(Predicted)
- Density
- 1.41 · 1.410±0.06 g/cm3(Predicted)
- pka
- 7.05 · 7.05±0.35(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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