Methyl 5-chloro-2-hydroxy-3-methylbenzoate
Basic information
- CAS
40912-74-1- Standard SMILES
COC(=O)c1cc(Cl)cc(C)c1O- InChIKey
XOIILCUKKVXHCJ-UHFFFAOYSA-N- Molecular formula
- C9H9ClO3
- Average molar mass
- 200.62 g/mol
- Monoisotopic mass
- 200.0240218
Names & identifiers
- Preferred name
- Methyl 5-chloro-2-hydroxy-3-methylbenzoate
- IUPAC
- methyl 5-chloro-2-hydroxy-3-methylbenzoate
- English name
- methyl 5-chloro-2-hydroxy-3-methylbenzoate
- Molecular formula
- C9H9ClO3
- Molecular weight
- 200.62
Names & synonyms
methyl 5-chloro-2-hydroxy-3-methylbenzoate40912-74-15-chloro-2-hydroxy-3-methyl-benzoic acid methyl esterSCHEMBL3308973SCHEMBL30810238Benzoic acid, 5-chloro-2-hydroxy-3-methyl-, methyl esterXOIILCUKKVXHCJ-UHFFFAOYSA-NDTXSID701267777methyl5-chloro-2-hydroxy-3-methylbenzoateDB-358851methyl 5-chloro-2-hydroxy-3-methyl-benzoateEN300-1615102
Database identifiers
- CAS
40912-74-1- PubChem CID
- 20074462
- DTXSID
DTXSID701267777
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 195
Physicochemical properties
- Boiling point
- 282.4 · 282.4±35.0 °C(Predicted)
- Density
- 1.302 · 1.302±0.06 g/cm3(Predicted)
- pka
- 9.67 · 9.67±0.23(Predicted)
Related reactions
2 records
Compound notes
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