Picrylthioglycolic acid
Basic information
- CAS
77092-93-4- Standard SMILES
O=C(O)CSc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]- InChIKey
GKLQRTFYEJZFHP-UHFFFAOYSA-N- Molecular formula
- C8H5N3O8S
- Average molar mass
- 303.21 g/mol
- Monoisotopic mass
- 302.9797353
Overview
tested for ability to prevent contact sensitivity
Names & identifiers
- Preferred name
- Picrylthioglycolic acid
- IUPAC
- 2-(2,4,6-trinitrophenyl)sulfanylacetic acid
- English name
- picrylthioglycolic acid
- Molecular formula
- C8H5N3O8S
- Molecular weight
- 303.21
Names & synonyms
Picrylthioglycolic acidPicrylthioglycollic acid77092-93-4DTXSID60227872Acetic acid, ((2,4,6-trinitrophenyl)thio)-RefChem:174204DTXCID10150363[(2,4,6-trinitrophenyl)sulfanyl]acetic acidAcetic acid, 2-[(2,4,6-trinitrophenyl)thio]-
Database identifiers
- CAS
77092-93-4- PubChem CID
- 195992
- DTXSID
DTXSID60227872
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 200 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 403
Physicochemical properties
- Boiling point
- 481.6 · 481.6±45.0 °C(Predicted)
- Density
- 1.81 · 1.81±0.1 g/cm3(Predicted)
- pka
- 1.9 · 1.90±0.10(Predicted)
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Related reactions
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Compound notes
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