Thiocyanic acid, 2-nitrophenyl ester
Basic information
- CAS
2769-30-4- Standard SMILES
N#CSc1ccccc1[N+](=O)[O-]- InChIKey
BHFBHNGCLGLPJE-UHFFFAOYSA-N- Molecular formula
- C7H4N2O2S
- Average molar mass
- 180.19 g/mol
- Monoisotopic mass
- 179.99934855
Names & identifiers
- Preferred name
- Thiocyanic acid, 2-nitrophenyl ester
- IUPAC
- (2-nitrophenyl) thiocyanate
- English name
- Thiocyanic acid 2-nitrophenyl ester
- Molecular formula
- C7H4N2O2S
- Molecular weight
- 180.18
Names & synonyms
2-NitrophenylthiocyanateThiocyanic acid, 2-nitrophenyl ester2769-30-4BRN 1369091DTXSID901820464-06-00-01670 (Beilstein Handbook Reference)RefChem:189478DTXCID001045371-nitro-2-thiocyanatobenzenenitrophenylthiocyanateTHIOCYANIC ACID 2-NITROPHENYL ESTER2-nitrophenyl thiocyanate
Show more names
(2-nitrophenyl)thiocarbonitrileSCHEMBL9626333AKOS024353666ST50979856
Database identifiers
- CAS
2769-30-4- PubChem CID
- 200815
- DTXSID
DTXSID90182046- Nikkaji
- J48.858E
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 94.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Melting point
- 136 °C · 136 °C
- Boiling point
- 298.4 · 298.4±23.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
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Related reactions
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Compound notes
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