3,6-Dichlorophthalic acid
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Basic information
- CAS
16110-99-9- Standard SMILES
O=C(O)c1c(Cl)ccc(Cl)c1C(=O)O- InChIKey
FLKHCKPUJWBHCW-UHFFFAOYSA-N- Molecular formula
- C8H4Cl2O4
- Average molar mass
- 235.02 g/mol
- Monoisotopic mass
- 233.94866397
Names & identifiers
- Preferred name
- 3,6-Dichlorophthalic acid
- IUPAC
- 3,6-dichlorophthalic acid
- English name
- 3,6-Dichlorophthalic acid
- Molecular formula
- C8H4Cl2O4
- Molecular weight
- 235.02
Names & synonyms
3,6-dichlorophthalic acid16110-99-91,2-benzenedicarboxylic acid, 3,6-dichloro-DTXSID00167066RefChem:91739DTXCID6089557InChI=1/C8H4Cl2O4/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h1-2H,(H,11,12)(H,13,14MFCD20265712C8H4Cl2O43,6-dichlorobenzene-1,2-dicarboxylic acid3,6-dichlorophthalicacidSCHEMBL486824
Show more names
AKOS022659220SY232953DB-261982F12440
Database identifiers
- CAS
16110-99-9- PubChem CID
- 85292
- DTXSID
DTXSID00167066- Nikkaji
- J104.276I
Properties
Computed structural propertiesFilling in
- XLogP
- 1.8
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 230
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 191 °C · 191 °C
- Boiling point
- 394.2 · 394.2±42.0 °C(Predicted)
- Density
- 1.698 · 1.698±0.06 g/cm3(Predicted)
- pka
- 1 · pK1:1.46 (25°C)
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
3 records
Compound notes
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