3-[(2E)-3-(2H-1,3-Benzodioxol-5-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one

Base Information

• Chemical Name: 3-[(2E)-3-(2H-1,3-Benzodioxol-5-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
• CAS No.: 77633-05-7
• Molecular Formula: C₁₇H₁₂O₅
• Molecular Weight: 296.279
• Hs Code.: 2932999099
• NSC Number: 356903
• DSSTox Substance ID: DTXSID40421295
• Nikkaji Number: J1.160.470F,J3.036.535F
• ChEMBL ID: CHEMBL2000849
• Mol file: 77633-05-7.mol

Synonyms:77633-05-7;NSC356903;CHEMBL2000849;SCHEMBL12270196;DTXSID40421295;NSC-356903;3-[(2E)-3-(2H-1,3-Benzodioxol-5-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one;2-Hydroxy-3-[3-(1,3-benzodioxole-5-yl)propenoyl]cyclohepta-2,4,6-triene-1-one;3-[(E)-3-(1,3-Benzodioxole-5-yl)propenoyl]-2-hydroxycyclohepta-2,4,6-triene-1-one

Chemical Property of 3-[(2E)-3-(2H-1,3-Benzodioxol-5-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one

Chemical Property:

• Vapor Pressure: 2.01E-10mmHg at 25°C
• Boiling Point: 490.2°C at 760 mmHg
• Flash Point: 183.9°C
• PSA: 72.83000
• Density: 1.446g/cm³
• LogP: 2.37720
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 296.06847348
• Heavy Atom Count: 22
• Complexity: 596

Purity/Quality:

3-[3-(1,3-BENZODIOXOL-5-YL)-1-OXO-2-PROPENYL]-2-HYDROXY-2,4,6-CYCLOHEPTATRIEN-1-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C=CC(=O)C3=C(C(=O)C=CC=C3)O
• Isomeric SMILES: C1OC2=C(O1)C=C(C=C2)/C=C/C(=O)C3=C(C(=O)C=CC=C3)O