Basic information
- CAS
20974-68-9- Standard SMILES
O=C(O)CCc1cccc2c1OCO2- InChIKey
ZYDCENGYZQQPSK-UHFFFAOYSA-N- Molecular formula
- C10H10O4
- Average molar mass
- 194.18 g/mol
- Monoisotopic mass
- 194.0579088
Names & identifiers
- Preferred name
- 3-(1,3-Benzodioxol-4-yl)propanoic acid
- IUPAC
- 3-(1,3-benzodioxol-4-yl)propanoic acid
- English name
- 3-benzo[1,3]dioxol-4-ylpropanoic acid
- Molecular formula
- C10H10O4
- Molecular weight
- 194.18
Names & synonyms
20974-68-91,3-Benzodioxole-4-propanoic acid3-(2H-1,3-benzodioxol-4-yl)propanoic acid3-(1,3-benzodioxol-4-yl)propanoic acid3-(1,3-dioxaindan-4-yl)propanoic acid3-BENZO[1,3]DIOXOL-4-YLPROPANOIC ACIDNSC28957SCHEMBL166877DTXSID50282955ZYDCENGYZQQPSK-UHFFFAOYSA-NNSC-28957AKOS022916912
Show more names
3-(2H-1,3-benzodioxol-4-yl)propanoicacid3-(benzo[d][1,3]dioxol-4-yl)propanoic acidEN300-140643H57050Z1262514530
Database identifiers
- CAS
20974-68-9- PubChem CID
- 231981
- DTXSID
DTXSID50282955
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Melting point
- 80 · 80-82 °C
- Boiling point
- 354 · 354.0±21.0 °C(Predicted)
- Density
- 1.343 · 1.343±0.06 g/cm3(Predicted)
- pka
- 4.56 · 4.56±0.10(Predicted)
Chemistry & industry
Suppliers2 total
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
南京合巨药业有限公司025-57027686 17372956142 · [email protected]
Related reactions
1 records
Compound notes
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