Basic information
- CAS
81028-93-5- Standard SMILES
CCOC(=O)c1c(OC)cc(C(=O)O)cc1OC- InChIKey
VZUQFEJRUITTHS-UHFFFAOYSA-N- Molecular formula
- C12H14O6
- Average molar mass
- 254.24 g/mol
- Monoisotopic mass
- 254.07903817
Names & identifiers
- Preferred name
- 4-(Ethoxycarbonyl)-3,5-dimethoxybenzoic acid
- IUPAC
- 4-ethoxycarbonyl-3,5-dimethoxybenzoic acid
- English name
- 4-(ethoxycarbonyl)-3,5-dimethoxybenzoic acid
- Molecular formula
- C12H14O6
- Molecular weight
- 254.24
Names & synonyms
4-(Ethoxycarbonyl)-3,5-dimethoxybenzoic acid81028-93-5EINECS 279-663-5DTXSID201001718RefChem:516049DTXCID401428663279-663-5SCHEMBL2829414VZUQFEJRUITTHS-UHFFFAOYSA-NAKOS024323414NS000604713,5-DIMETHOXY-4-(ETHOXYCARBONYL)BENZOIC ACID
Show more names
2,6-Dimethoxyterephthalic acid 1-ethyl ester1,4-Benzenedicarboxylic acid, 2,6-dimethoxy-, 1-ethyl ester2,6-Dimethoxy-1,4-benzenedicarboxylic acid hydrogen 1-ethyl ester
Database identifiers
- CAS
81028-93-5- PubChem CID
- 2724050
- DTXSID
DTXSID201001718- EC Number
- 279-663-5
- Nikkaji
- J296.059A
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 289
Physicochemical properties
- Boiling point
- 431.1 · 431.1±45.0 °C(Predicted)
- Density
- 1.244 · 1.244±0.06 g/cm3(Predicted)
- pka
- 3.55 · 3.55±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (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 CategoriesEye Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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