Dimethyl 2,3-dihydroxyterephthalate
Basic information
- CAS
75956-62-6- Standard SMILES
COC(=O)c1ccc(C(=O)OC)c(O)c1O- InChIKey
STWMCBFQCITJQM-UHFFFAOYSA-N- Molecular formula
- C10H10O6
- Average molar mass
- 226.18 g/mol
- Monoisotopic mass
- 226.04773803
Names & identifiers
- Preferred name
- Dimethyl 2,3-dihydroxyterephthalate
- IUPAC
- dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate
- English name
- NSC20216
- Molecular formula
- C10H10O6
- Molecular weight
- 226.18
Names & synonyms
dimethyl 2,3-dihydroxyterephthalate75956-62-6dimethyl 2,3-dihydroxy-1,4-benzenedicarboxylateNSC20216dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate1,4-dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate2,3-Dihydroxy-1,4-benzenedicarboxylic acid dimethyl esterSCHEMBL3173889STWMCBFQCITJQM-UHFFFAOYSA-DTXSID30997313MFCD02181106NSC-20216
Show more names
SBB096938SY298633DB-333969F20868AQ-776/42801556EN300-11724960methyl 2,3-dihydroxy-4-(methoxycarbonyl)benzoate1,4-Benzenedicarboxylic acid, 2,3-dihydroxy-, 1,4-dimethyl ester
Database identifiers
- CAS
75956-62-6- PubChem CID
- 227975
- DTXSID
DTXSID30997313- EC Number
- 179-338-7
- Nikkaji
- J1.016.133I
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- Melting point
- 145 · 145-146℃ (methanol )
- Boiling point
- 361 · 361.0±37.0 °C(Predicted)
- Density
- 1.395 · 1.395±0.06 g/cm3(Predicted)
- pka
- 8.47 · 8.47±0.15(Predicted)
- InChI
- InChI=1S/C10H10O6/c1-15-9(13)5-3-4-6(10(14)16-2)8(12)7(5)11/h3-4,11-12H,1-2H3
- InChIKey
- STWMCBFQCITJQM-UHFFFAOYSA-N
- SMILES
- C1(C(OC)=O)=CC=C(C(OC)=O)C(O)=C1O
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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