5,6-Dichlorovanillin
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Basic information
- CAS
18268-69-4- Standard SMILES
COc1cc(C=O)c(Cl)c(Cl)c1O- InChIKey
LQDPWXPJJUUISU-UHFFFAOYSA-N- Molecular formula
- C8H6Cl2O3
- Average molar mass
- 221.03 g/mol
- Monoisotopic mass
- 219.9693994
Names & identifiers
- Preferred name
- 5,6-Dichlorovanillin
- IUPAC
- 2,3-dichloro-4-hydroxy-5-methoxybenzaldehyde
- English name
- 5,6-DICHLOROVANILLIN
- Molecular formula
- C8H6Cl2O3
- Molecular weight
- 221.04
Names & synonyms
5,6-Dichlorovanillin18268-69-42,3-DICHLORO-4-HYDROXY-5-METHOXYBENZALDEHYDEBenzaldehyde, 2,3-dichloro-4-hydroxy-5-methoxy-2,3-dichloro-4-hydroxy-5-methoxy-benzaldehydeorb1691443SCHEMBL7966625DTXSID2075138LQDPWXPJJUUISU-UHFFFAOYSA-NAKOS030576734DB-332758HY-133607
Show more names
5,6-CHLOROVANILLIN
CS-0128384T39267
Database identifiers
- CAS
18268-69-4- PubChem CID
- 28998
- DTXSID
DTXSID2075138- Nikkaji
- J451.256A
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 188
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 192 °C · 192 °C
- Boiling point
- 313.9 · 313.9±37.0 °C(Predicted)
- Density
- 1.499 · 1.499±0.06 g/cm3(Predicted)
- pka
- 5.37 · 5.37±0.28(Predicted)
- EPA Substance Registry System
- 2 · Benzaldehyde, 2,3-dichloro-4-hydroxy-5-methoxy- (18268-69-4)
Chemistry & industry
Applications
Uses5,6-Dichlorovanillin is a product upon chlorination to afford 4,5,6-trichloroguaiacol, together with tetrachloroguaiacol and the unreacted starting materials[1].
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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