Basic information
- CAS
55644-06-9- Standard SMILES
O=C(O)c1ccccc1.OC1COCCO1- InChIKey
OXNCYRVQGPPAJW-UHFFFAOYSA-N- Molecular formula
- C11H14O5
- Average molar mass
- 226.23 g/mol
- Monoisotopic mass
- 226.08412354
Names & identifiers
- Preferred name
- Benzoic acid--1,4-dioxan-2-ol (1/1)
- IUPAC
- benzoic acid;1,4-dioxan-2-ol
- English name
- 1,4-Dioxan-2-ol, 2-benzoate 1,4-Dioxan-2-ol, benzoate (9CI)
- Molecular formula
- C11H12O4
- Molecular weight
- 208.21
Names & synonyms
DTXSID40787560Benzoic acid--1,4-dioxan-2-ol (1/1)1,4-Dioxan-2-ol, 2-benzoateBENZOIC ACID (1,4)DIOXAN-2-YL ESTER1,4-Dioxan-2-ol, 2-benzoate 1,4-Dioxan-2-ol, benzoate (9CI)
Database identifiers
- CAS
55644-06-9- PubChem CID
- 71364064
- DTXSID
DTXSID40787560
Properties
Computed structural properties
- Topological polar surface area
- 76 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- Melting point
- 54 °C · 54 °C(Solv: methanol (67-56-1))
- Boiling point
- 108 · 108-110 °C(Press: 0.3 Torr)
- Density
- 1.198 g/cm3 · 1.198 g/cm3(Temp: 25 °C)
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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