2-(3,4-Dimethoxystyryl)glyoxylic acid
Basic information
- CAS
65152-30-9- Standard SMILES
COc1ccc(/C=C/C(=O)C(=O)O)cc1OC- InChIKey
SHUJCNYJGLPHKM-HWKANZROSA-N- Molecular formula
- C12H12O5
- Average molar mass
- 236.22 g/mol
- Monoisotopic mass
- 236.06847348
Names & identifiers
- Preferred name
- 2-(3,4-Dimethoxystyryl)glyoxylic acid
- IUPAC
- (E)-4-(3,4-dimethoxyphenyl)-2-oxobut-3-enoic acid
- English name
- 2-(3,4-Dimethoxystyryl)glyoxylic acid
- Molecular formula
- C12H12O5
- Molecular weight
- 236.22
Names & synonyms
65152-30-92-(3,4-dimethoxystyryl)glyoxylic acidRefChem:454651668-137-44-(3,4-dimethoxyphenyl)-2-oxobut-3-enoic acid(E)-4-(3,4-dimethoxyphenyl)-2-oxobut-3-enoic acid117379-58-5(3E)-4-(3,4-dimethoxyphenyl)-2-oxobut-3-enoic acid(3E)-4-(3,4-dimethoxyphenyl)-2-oxobut-3-enoicacidSCHEMBL7028001CHEMBL3247425AKOS022394641
Show more names
3-Butenoic acid, 4-(3,4-dimethoxyphenyl)-2-oxo-
CS-03441614-(3,4-dimethoxyphenyl)-2-oxobut-3-enoicacidEN300-176996G51162EN300-25063042
Database identifiers
- CAS
65152-30-9- PubChem CID
- 6299804
- ChEMBL
CHEMBL3247425- EC Number
- 668-137-4
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Melting point
- 155 °C · 155 °C
- Boiling point
- 398.9 · 398.9±42.0 °C(Predicted)
- Density
- 1.265 · 1.265±0.06 g/cm3(Predicted)
- pka
- 2.21 · 2.21±0.54(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H302
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-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, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, 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. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H302
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
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Related reactions
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Compound notes
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