2-Methoxy-2,4,6-cycloheptatrien-1-one

HCID 16546

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Basic information

CAS: 2161-40-2
Standard SMILES: COc1cccccc1=O
InChIKey: IQYJSKNHDZZDGA-UHFFFAOYSA-N
Molecular formula: C8H8O2
Average molar mass: 136.15 g/mol
Monoisotopic mass: 136.05242949

Names & identifiers

Preferred name: 2-Methoxy-2,4,6-cycloheptatrien-1-one
IUPAC: 2-methoxycyclohepta-2,4,6-trien-1-one
English name: alpha-Methoxytropone
Molecular formula: C8H8O2
Molecular weight: 136.15

Names & synonyms

2161-40-22-Methoxy-2,4,6-cycloheptatrien-1-one2-MethoxytropoloneTropolone methyl etherDTXSID901759932-methoxy-2,4,6-cycloheptatrienoneRefChem:87951DTXCID90984842-Methoxytroponealpha-Methoxytropone2-methoxycyclohepta-2,4,6-trienone2-methoxycyclohepta-2,4,6-trien-1-one

Show more names

2-methoxytestosteroneα-Tropolone methyl ether

2-C-Methoxytropone2-MethoxycycloheptatrienoneMFCD017344352,4,6-CYCLOHEPTATRIEN-1-ONE, 2-METHOXY-BRN 2041321.alpha.-Methoxytropone.alpha.-Tropolone methyl etherSCHEMBL7227687

Database identifiers

CAS: 2161-40-2
PubChem CID: 16546
DTXSID: DTXSID90175993
Nikkaji: J72.692C

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 221

Physicochemical properties

Melting point: 130 to · 130.0 to 134.0 °C
Boiling point: 175 °C/0.5mmHg · 175°C/0.5mmHg(lit.)
storage temp.: Store at room temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Orange to Green
λmax: 316 nm · 316nm(H2O)(lit.)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
RTECS: 4606000 · GU4606000
HS Code: 2914.5 · 2914.50.3000
Toxicity: 50 · mouse,LD50,intravenous,176mg/kg (176mg/kg),Yakugaku Zasshi. Journal of Pharmacy. Vol. 92, Pg. 19, 1972.

Safety & regulation

Safety data

rtecs: GU4606000
hs_code: 2914.50.3000
Toxicity: mouse,LD50,intravenous,176mg/kg (176mg/kg),Yakugaku Zasshi. Journal of Pharmacy. Vol. 92, Pg. 19, 1972.
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501