Basic information
- CAS
50835-99-9- Standard SMILES
CC1(CC(=O)O)Oc2cc3ccccc3cc2O1- InChIKey
RVGMFKLEXMKLDX-UHFFFAOYSA-N- Molecular formula
- C14H12O4
- Average molar mass
- 244.24 g/mol
- Monoisotopic mass
- 244.07355886
Names & identifiers
- Preferred name
- Naphtho(2,3-d)-1,3-dioxole-2-acetic acid, 2-methyl-
- IUPAC
- 2-(2-methylbenzo[f][1,3]benzodioxol-2-yl)acetic acid
- English name
- 2-Methylnaphtho[2,3-d]-1,3-dioxole-2-acetic acid
- Molecular formula
- C14H12O4
- Molecular weight
- 244.24
Names & synonyms
50835-99-9NAPHTHO(2,3-d)-1,3-DIOXOLE-2-ACETIC ACID, 2-METHYL-2-Methylnaphtho(2,3-d)-1,3-dioxole-2-acetic acidDTXSID901988642-Methylnaphtho[2,3-d]-1,3-dioxole-2-acetic acidRefChem:365460DTXCID50121355DB-261344(2-Methyl-2H-naphtho[2,3-d][1,3]dioxol-2-yl)acetic acidNaphtho[2,3-d]-1,3-dioxole-2-acetic acid, 2-methyl-
Database identifiers
- CAS
50835-99-9- PubChem CID
- 39809
- DTXSID
DTXSID90198864- Nikkaji
- J68.228D
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 319
Physicochemical properties
- Melting point
- 124 · 124-125 °C(Solv: hexane (110-54-3))
- Boiling point
- 438.8 · 438.8±14.0 °C(Predicted)
- Density
- 1.317 · 1.317±0.06 g/cm3(Predicted)
- pka
- 3.86 · 3.86±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…