Basic information
- CAS
39503-26-9- Standard SMILES
COC(=O)c1ccc(O)c(C=O)c1O- InChIKey
YYUAKVMGFMRTGB-UHFFFAOYSA-N- Molecular formula
- C9H8O5
- Average molar mass
- 196.16 g/mol
Names & identifiers
- Preferred name
- Methyl 2,4-dihydroxy-3-formylbenzoate
- IUPAC
- methyl 3-formyl-2,4-dihydroxybenzoate
- English name
- Methyl 2,4-dihydroxy-3-formylbenzoate
- Molecular formula
- C9H8O5
- Molecular weight
- 196.16
Names & synonyms
Methyl 2,4-dihydroxy-3-formylbenzoate39503-26-9RefChem:812938659-999-2methyl 3-formyl-2,4-dihydroxybenzoateSCHEMBL1162126YYUAKVMGFMRTGB-UHFFFAOYSA-NAKOS024339187DB-172108Benzoic acid, 3-formyl-2,4-dihydroxy-, methyl ester
Database identifiers
- CAS
39503-26-9- PubChem CID
- 4413713
- EC Number
- 659-999-2
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Melting point
- 138 · 138-140 °C
- Boiling point
- 285.6 · 285.6±40.0 °C(Predicted)
- Density
- 1.443 · 1.443±0.06 g/cm3(Predicted)
- pka
- 6.37 · 6.37±0.23(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
2 records
Compound notes
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