Benzoic acid, 3-chloro-2,4-dihydroxy-6-methyl-, methyl ester
Basic information
- CAS
38103-07-0- Standard SMILES
COC(=O)c1c(C)cc(O)c(Cl)c1O- InChIKey
IDVMSOLGOULRNA-UHFFFAOYSA-N- Molecular formula
- C9H9ClO4
- Average molar mass
- 216.62 g/mol
- Monoisotopic mass
- 216.0189365
Names & identifiers
- Preferred name
- Benzoic acid, 3-chloro-2,4-dihydroxy-6-methyl-, methyl ester
- IUPAC
- methyl 3-chloro-2,4-dihydroxy-6-methylbenzoate
- English name
- methyl 3-chloro-4-hydroxy-6-methylsalicylate
- Molecular formula
- C9H9ClO4
- Molecular weight
- 216.62
Names & synonyms
38103-07-0Benzoic acid, 3-chloro-2,4-dihydroxy-6-methyl-, methyl esterEINECS 253-782-2DTXSID6068066RefChem:118396DTXCID5039434methyl 3-chloro-2,4-dihydroxy-6-methylbenzoateMethyl 3-chloro-4-hydroxy-6-methylsalicylateSCHEMBL11595166IDVMSOLGOULRNA-UHFFFAOYSA-NNS000303333-Chloro-2,4-dihydroxy-6-methylbenzoic acid methyl ester
Database identifiers
- CAS
38103-07-0- PubChem CID
- 169999
- DTXSID
DTXSID6068066- EC Number
- 253-782-2
- Nikkaji
- J294.592D
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 221
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 120 · 120-121 °C(Solv: methanol (67-56-1))
- Boiling point
- 310.4 · 310.4±37.0 °C(Predicted)
- Density
- 1.421 · 1.421±0.06 g/cm3(Predicted)
- pka
- 6.81 · 6.81±0.28(Predicted)
- EPA Substance Registry System
- 3 · Benzoic acid, 3-chloro-2,4-dihydroxy-6-methyl-, methyl ester (38103-07-0)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3-chloro-2,4-dihydroxy-6-methyl-, methyl ester: INACTIVE
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Related reactions
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Compound notes
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