2-Nitro-5-thiocarbamylbenzoic acid
Basic information
- CAS
137091-49-7- Standard SMILES
NC(=O)Sc1ccc([N+](=O)[O-])c(C(=O)O)c1- InChIKey
MKJSYUAWCFCTKL-UHFFFAOYSA-N- Molecular formula
- C8H6N2O5S
- Average molar mass
- 242.21 g/mol
- Monoisotopic mass
- 241.99974247
Names & identifiers
- Preferred name
- 2-Nitro-5-thiocarbamylbenzoic acid
- IUPAC
- 5-carbamoylsulfanyl-2-nitrobenzoic acid
- English name
- 2-nitro-5-thiocarbamylbenzoic acid
- Molecular formula
- C8H6N2O5S
- Molecular weight
- 242.21
Names & synonyms
137091-49-72-Nitro-5-carbamylthiobenzoic acid2-Ntcba2-Nitro-5-thiocarbamylbenzoic acidRefChem:886875-carbamoylsulfanyl-2-nitrobenzoic acidBenzoic acid,5-[(aminocarbonyl)thio]-2-nitro-DTXSID70929714Benzoic acid, 5-((aminocarbonyl)thio)-2-nitro-5-{[Hydroxy(imino)methyl]sulfanyl}-2-nitrobenzoic acidBenzoic acid, 5-[(aminocarbonyl)thio]-2-nitro-
Database identifiers
- CAS
137091-49-7- PubChem CID
- 126243
- DTXSID
DTXSID70929714
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 152 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 316
Physicochemical properties
- Boiling point
- 526.5 · 526.5±60.0 °C(Predicted)
- Density
- 1.68 · 1.68±0.1 g/cm3(Predicted)
- pka
- 1.89 · 1.89±0.25(Predicted)
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Related reactions
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Compound notes
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