2,4,6-Cycloheptatrien-1-one, 4-amino-2-hydroxy-
Basic information
- CAS
698-49-7- Standard SMILES
Nc1cccc(O)c(=O)c1- InChIKey
JKYMBLYJMSXPCM-UHFFFAOYSA-N- Molecular formula
- C7H7NO2
- Average molar mass
- 137.14 g/mol
- Monoisotopic mass
- 137.04767847
Names & identifiers
- Preferred name
- 2,4,6-Cycloheptatrien-1-one, 4-amino-2-hydroxy-
- IUPAC
- 6-amino-2-hydroxycyclohepta-2,4,6-trien-1-one
- English name
- 2-Hydroxy-4-amino-2,4,6-cycloheptatriene-1-one
- Molecular formula
- C7H7NO2
- Molecular weight
- 137.14
Names & synonyms
4-AminotropoloneBRN 20795262,4,6-CYCLOHEPTATRIEN-1-ONE, 4-AMINO-2-HYDROXY-698-49-74-Amino-2-hydroxy-2,4,6-cycloheptatrien-1-oneDTXSID10220095RefChem:245691DTXCID101425866-amino-2-hydroxycyclohepta-2,4,6-trien-1-onetropolone, 4-amino-SCHEMBL10577352AKOS006349249
Show more names
2-Hydroxy-4-amino-2,4,6-cycloheptatriene-1-one
Database identifiers
- CAS
698-49-7- PubChem CID
- 12773
- DTXSID
DTXSID10220095- Nikkaji
- J57.869J
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- Melting point
- 187.5 °C · 187.5°C
- Boiling point
- 251.96 °C · 251.96°C (rough estimate)
- Density
- 1.2528 · 1.2528 (rough estimate)
- refractive index
- 1.503 · 1.5030 (estimate)
- color
- Needles from MeOH
- Toxicity
- 50 ipr-mus: · LD50 ipr-mus: 265 mg/kg CPBTAL 20,60,72
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 ipr-mus: 265 mg/kg CPBTAL 20,60,72
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Related reactions
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Compound notes
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