5-Amino-2-hydroxy-2,4,6-cycloheptatrien-1-one

HCID 23450

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Basic information

CAS: 7021-46-7
Standard SMILES: Nc1ccc(O)c(=O)cc1
InChIKey: SJJUTRFFONLOHZ-UHFFFAOYSA-N
Molecular formula: C7H7NO2
Average molar mass: 137.14 g/mol
Monoisotopic mass: 137.04767846

Names & identifiers

Preferred name: 5-Amino-2-hydroxy-2,4,6-cycloheptatrien-1-one
IUPAC: 5-amino-2-hydroxycyclohepta-2,4,6-trien-1-one
English name: 2-Hydroxy-5-amino-2,4,6-cycloheptatriene-1-one
Molecular formula: C7H7NO2
Molecular weight: 137.14

Names & synonyms

7021-46-75-Amino-2-hydroxy-2,4,6-cycloheptatrien-1-one2,4,6-CYCLOHEPTATRIEN-1-ONE, 5-AMINO-2-HYDROXY-FM98CTZ6ZRNSC-102877RefChem:10726185-amino-2-hydroxycyclohepta-2,4,6-trien-1-one5-AminotropoloneVII tropolone2-Hydroxy-5-amino-2,4,6-cycloheptatriene-1-oneNSC 102877BRN 1524779

Show more names

NSC102877tropolone, 5-amino-SCHEMBL916337DTXSID90990446HAA02146AKOS006340973EN300-6588535-amino-2-hydroxy-2,4,6 -cycloheptatrien-1-one

Database identifiers

CAS: 7021-46-7
PubChem CID: 23450
DTXSID: DTXSID90990446
UNII: FM98CTZ6ZR
Nikkaji: J57.870C

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 248

Physicochemical properties

Melting point: 177.25 °C · 177.25°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)
storage temp.: Store at Room Tem.
color: Yellow, scaly, crystals
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Toxicity: 50 ipr-mus: · LD50 ipr-mus: 230 mg/kg YKKZAJ 91,550,71

Safety & regulation

Safety data

Toxicity: LD50 ipr-mus: 230 mg/kg YKKZAJ 91,550,71
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501