3-(2-Bromo-5-ethoxy-4-methoxyphenyl)prop-2-enoic acid
Basic information
- CAS
423747-21-1- Standard SMILES
CCOc1cc(C=CC(=O)O)c(Br)cc1OC- InChIKey
ODEMKAOVDNZVQG-UHFFFAOYSA-N- Molecular formula
- C12H13BrO4
- Average molar mass
- 301.13 g/mol
- Monoisotopic mass
- 299.99972
Names & identifiers
- Preferred name
- 3-(2-Bromo-5-ethoxy-4-methoxyphenyl)prop-2-enoic acid
- IUPAC
- 3-(2-bromo-5-ethoxy-4-methoxyphenyl)prop-2-enoic acid
- English name
- AKOS B005207
- Molecular formula
- C12H13BrO4
- Molecular weight
- 301.13
Names & synonyms
3-(2-bromo-5-ethoxy-4-methoxyphenyl)prop-2-enoic acid3-(2-bromo-5-ethoxy-4-methoxy-phenyl)prop-2-enoic AcidDTXSID90358128AKOS030253908AKOS B005207CHEMBRDG-BB 59891763-(2-Bromo-5-ethoxy-4-methoxyphenyl)acrylic acid3-(2-Bromo-5-ethoxy-4-methoxyphenyl)-2-propenoic acid(2E)-3-(2-BROMO-5-ETHOXY-4-METHOXYPHENYL)ACRYLIC ACID2-Propenoic acid, 3-(2-bromo-5-ethoxy-4-methoxyphenyl)-(2E)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)acrylic acid(SALTDATA: FREE)
Database identifiers
- CAS
423747-21-1- PubChem CID
- 877911
- DTXSID
DTXSID90358128
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 280
Physicochemical properties
- Boiling point
- 419.352 · 419.352±40.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.464 · 1.464±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.37 · 4.370±0.15(predicted)
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