4-acryloyl-5,7-dihydroxy-3-methyl-1-benzofuran-2(3H)-one(CAS No. 548-49-2)

Details:

【Name】
4-acryloyl-5,7-dihydroxy-3-methyl-1-benzofuran-2(3H)-one
【Iupac name】
5,7-dihydroxy-3-methyl-4-prop-2-enoyl-3H-1-benzofuran-2-one
【CAS Registry number】
548-49-2
【Synonyms】
4-acryloyl-5,7-dihydroxy-3-methyl-1-benzofuran-2(3h)-one
548-49-2
NSC83234
AC1L5UIO
AC1Q5D4M
AR-1G0388
NSC-83234
Hydratropic acid,5,6-trihydroxy-, .gamma.-lactone
5,7-dihydroxy-3-methyl-4-prop-2-enoyl-3H-1-benzofuran-2-one
2(3H)-Benzofuranone,7-dihydroxy-3-methyl-4-(1-oxo-2-propenyl)-
【Molecular Formula】
C12H10O5 (Products with the same molecular formula)
【Molecular Weight】
234.2048
【Inchi】
InChI=1/C12H10O5/c1-3-6(13)10-7(14)4-8(15)11-9(10)5(2)12(16)17-11/h3-5,14-15H,1H2,2H3
【Canonical SMILES】
CC1C2=C(C(=CC(=C2OC1=O)O)O)C(=O)C=C
【MOL File】
548-49-2.mol
Chemical and Physical Properties
【Density】
1.41g/cm3
【Boiling Point】
405.2°C at 760 mmHg
【Refractive Index】
1.621
【Flash Point】
159.7°C
【Computed Properties】
Molecular Weight:234.2048 [g/mol]
Molecular Formula:C12H10O5
XLogP3-AA:2
H-Bond Donor:2
H-Bond Acceptor:5
Rotatable Bond Count:2
Tautomer Count:37
Exact Mass:234.052823
MonoIsotopic Mass:234.052823
Topological Polar Surface Area:83.8
Heavy Atom Count:17
Formal Charge:0
Complexity:364
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:2
Effective Rotor Count:2.4
Conformer Sampling RMSD:0.6
CID Conformer Count:5