Basic information
- CAS
423736-20-3- Standard SMILES
CCOc1cc(C=CC(=O)O)cc(Br)c1OC- InChIKey
LTHUJDUHQIIGPP-UHFFFAOYSA-N- Molecular formula
- C12H13BrO4
- Average molar mass
- 301.13 g/mol
- Monoisotopic mass
- 299.99972
Names & identifiers
- Preferred name
- 3-(3-Bromo-5-ethoxy-4-methoxyphenyl)prop-2-enoic acid
- IUPAC
- 3-(3-bromo-5-ethoxy-4-methoxyphenyl)prop-2-enoic acid
- English name
- AKOS B004913
- Molecular formula
- C12H13BrO4
- Molecular weight
- 301.13
Names & synonyms
3-(3-bromo-5-ethoxy-4-methoxyphenyl)prop-2-enoic acid3-(3-bromo-5-ethoxy-4-methoxy-phenyl)prop-2-enoic AcidDTXSID00358119AKOS030253913AKOS B004913OTAVA-BB 7020681305CHEMBRDG-BB 5975138(2E)-3-(3-BROMO-5-ETHOXY-4-METHOXYPHENYL)ACRYLIC ACID3-(3-Bromo-5-ethoxy-4-methoxyphenyl)-2-propenoic acid2-Propenoic acid, 3-(3-bromo-5-ethoxy-4-methoxyphenyl)-(2E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)acrylic acid(SALTDATA: FREE)
Database identifiers
- CAS
423736-20-3- PubChem CID
- 877709
- DTXSID
DTXSID00358119
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
- 416.99 · 416.990±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.464 · 1.464±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.371 · 4.371±0.10(predicted)
Chemistry & industry
Suppliers1 total
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…