Basic information
- CAS
423753-00-8- Standard SMILES
CCOc1cc(Br)c(C=CC(=O)O)cc1OC- InChIKey
NCTZWQDMSMBMPI-UHFFFAOYSA-N- Molecular formula
- C12H13BrO4
- Average molar mass
- 301.13 g/mol
- Monoisotopic mass
- 299.99972
Names & identifiers
- Preferred name
- 3-(2-Bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
- IUPAC
- 3-(2-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
- English name
- AKOS B005117
- Molecular formula
- C12H13BrO4
- Molecular weight
- 301.13
Names & synonyms
3-(2-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid3-(2-bromo-4-ethoxy-5-methoxy-phenyl)prop-2-enoic AcidDTXSID20358116AKOS030253919AKOS B005117CHEMBRDG-BB 59685783-(2-Bromo-4-ethoxy-5-methoxyphenyl)acrylic acid3-(2-Bromo-4-ethoxy-5-methoxyphenyl)-2-propenoic acid(2E)-3-(2-BROMO-4-ETHOXY-5-METHOXYPHENYL)ACRYLIC ACID2-Propenoic acid, 3-(2-bromo-4-ethoxy-5-methoxyphenyl)-(2E)-3-(2-bromo-4-ethoxy-5-methoxyphenyl)acrylic acid(SALTDATA: FREE)
Database identifiers
- CAS
423753-00-8- PubChem CID
- 877655
- DTXSID
DTXSID20358116
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
- 4.372 · 4.372±0.15(predicted)
Chemistry & industry
Suppliers3 total
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Hangzhou Huarong Pharm Co., Ltd.571-86758373 +8613588754946 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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