Basic information
- CAS
3459-56-1- Standard SMILES
O=C(O)C(Cc1ccco1)c1ccc(Cl)cc1- InChIKey
DABUAUJNVONJSH-UHFFFAOYSA-N- Molecular formula
- C13H11ClO3
- Average molar mass
- 250.68 g/mol
- Monoisotopic mass
- 250.0396719
Names & identifiers
- Preferred name
- Propionic acid, alpha-(p-chlorophenyl)-beta-(2-furyl)-
- IUPAC
- 2-(4-chlorophenyl)-3-(furan-2-yl)propanoic acid
- English name
- α-(p-Chlorophenyl)-2-furanpropionic acid
- Molecular formula
- C13H11ClO3
- Molecular weight
- 250.68
Names & synonyms
3459-56-1Propionic acid, alpha-(p-chlorophenyl)-beta-(2-furyl)-RefChem:10969732-(4-chlorophenyl)-3-(furan-2-yl)propanoic acidBRN 12883422-Furanpropanoic acid, alpha-(4-chlorophenyl)-alpha-(p-Chlorophenyl)-beta-(2-furyl)propionic acidMFCD01695641starbld00438155-18-06-00536 (Beilstein Handbook Reference)DTXSID80956096AKOS015945885
Show more names
α-(p-Chlorophenyl)-2-furanpropionic acid2-Furanpropanoic acid, α-(4-chlorophenyl)-
NS-03730CS-03646272-(4-chlorophenyl)-3-(2-furyl)propanoic acid
Database identifiers
- CAS
3459-56-1- PubChem CID
- 103016
- DTXSID
DTXSID80956096- Nikkaji
- J51.080G
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 261
Physicochemical properties
- Melting point
- 100 · 100-103 °C
- Boiling point
- 351.3 · 351.3±32.0 °C(Predicted)
- Density
- 1.322 · 1.322±0.06 g/cm3(Predicted)
- pka
- 3.96 · 3.96±0.10(Predicted)
Chemistry & industry
Suppliers1 total
OTAVA-BB[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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