1,3-Benzodioxole-2-propionic acid, 2-(p-chlorophenyl)-
Basic information
- CAS
50836-00-5- Standard SMILES
O=C(O)CCC1(c2ccc(Cl)cc2)Oc2ccccc2O1- InChIKey
HXQZDWACJPVSJQ-UHFFFAOYSA-N- Molecular formula
- C16H13ClO4
- Average molar mass
- 304.72 g/mol
- Monoisotopic mass
- 304.0502366
Names & identifiers
- Preferred name
- 1,3-Benzodioxole-2-propionic acid, 2-(p-chlorophenyl)-
- IUPAC
- 3-[2-(4-chlorophenyl)-1,3-benzodioxol-2-yl]propanoic acid
- English name
- 3-[2-(4-chlorophenyl)benzo[1,3]dioxol-2-yl]propanoic acid
- Molecular formula
- C16H13ClO4
- Molecular weight
- 304.73
Names & synonyms
50836-00-52-(p-Chlorophenyl)-1,3-benzodioxole-2-propionic acid1,3-BENZODIOXOLE-2-PROPIONIC ACID, 2-(p-CHLOROPHENYL)-3-(2-p-Chlorophenyl-1,3-benzodioxol-2-yl)propionic acidDTXSID50198865RefChem:217912DTXCID10121356SCHEMBL118219933-[2-(4-chlorophenyl)-2H-1,3-benzodioxol-2-yl]propanoic acidDB-2620633-[2-(4-Chlorophenyl)benzo[1,3]dioxol-2-yl ]propanoic acid1,3-Benzodioxole-2-propanoic acid, 2-(4-chlorophenyl)-
Show more names
3-(2-p-chlorophenyl-1,3-benzodioxol-2-yl) propionic acid3-[2-(4-chlorophenyl)benzo[1,3]dioxol-2-yl]propanoic acid
Database identifiers
- CAS
50836-00-5- PubChem CID
- 39810
- DTXSID
DTXSID50198865- Nikkaji
- J71.479H
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 364
Physicochemical properties
- Melting point
- 101 · 101-102 °C(Solv: benzene (71-43-2); hexane (110-54-3))
- Boiling point
- 471.1 · 471.1±45.0 °C(Predicted)
- Density
- 1.361 · 1.361±0.06 g/cm3(Predicted)
- pka
- 4.36 · 4.36±0.10(Predicted)
- Comptox DTXSID
- 50198865 · DTXSID50198865
- HS Code
- 2932999099 · 2932999099
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2932999099
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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