Basic information
- CAS
67828-69-7- Standard SMILES
COC(=O)c1cc(Cl)c(O)cc1O- InChIKey
FWVVYIBOMRGUOT-UHFFFAOYSA-N- Molecular formula
- C8H7ClO4
- Average molar mass
- 202.59 g/mol
- Monoisotopic mass
- 202.0032864
Names & identifiers
- Preferred name
- Benzoic acid, 5-chloro-2,4-dihydroxy-, methyl ester
- IUPAC
- methyl 5-chloro-2,4-dihydroxybenzoate
- English name
- methyl 5-chloro-4-hydroxysalicylate
- Molecular formula
- C8H7ClO4
- Molecular weight
- 202.59
Names & synonyms
methyl 5-chloro-2,4-dihydroxybenzoateBenzoic acid, 5-chloro-2,4-dihydroxy-, methyl esterMethyl 5-chloro-4-hydroxysalicylate4G8L696HKZDTXSID2070681RefChem:118501DTXCID2045105267-287-467828-69-7Methyl 3-chloro-4,6-dihydroxybenzoateEINECS 267-287-45-chloro-2,4-dihydroxybenzoic acid methyl ester
Show more names
2,4-Dihydroxy-5-chlorobenzoic acid methyl ester
UNII-4G8L696HKZSCHEMBL2726967SCHEMBL30463099AKOS002392983Methyl 2,4-dihydroxy-5-chlorobenzoateDB-308360NS00036214H82150
Database identifiers
- CAS
67828-69-7- PubChem CID
- 105751
- DTXSID
DTXSID2070681- UNII
- 4G8L696HKZ
- EC Number
- 267-287-4
- Nikkaji
- J287.461J
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 197
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 373.9 · 373.9±22.0 °C(Predicted)
- Density
- 1.488 · 1.488±0.06 g/cm3(Predicted)
- pka
- 6.69 · 6.69±0.23(Predicted)
- FDA UNII
- 4 G8L696HKZ · 4G8L696HKZ
- EPA Substance Registry System
- 5 · Benzoic acid, 5-chloro-2,4-dihydroxy-, methyl ester (67828-69-7)
- 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, 5-chloro-2,4-dihydroxy-, methyl ester: INACTIVE
Suppliers2 total
天津希恩思生化科技有限公司400-6387771-6039 18920764717 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
5 records
Compound notes
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