2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetaldehyde 52422-60-3

Details:

Identification and Related Records
【Name】
(1-hydroxy-3,4-dioxo-3,4-dihydronaphthalen-2-yl)acetaldehyde
【CAS Registry number】
52422-60-3
【Synonyms】
(1-hydroxy-3,4-dioxo-3,4-dihydronaphthalen-2-yl)acetaldehyde
52722-61-9
NSC135665
AC1Q6QIP
AC1L5W4P
CHEMBL485229
KST-1A5370
AR-1A0918
NSC-135665
2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetaldehyde
【Molecular Formula】
C12H8O4 (Products with the same molecular formula)
【Molecular Weight】
216.1895
【Inchi】
InChI=1/C12H8O4/c13-6-5-9-10(14)7-3-1-2-4-8(7)11(15)12(9)16/h1-4,6,14H,5H2
【Canonical SMILES】
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CC=O)O
【MOL File】
52422-60-3.mol
Chemical and Physical Properties
【Density】
1.437g/cm3
【Boiling Point】
404.6°C at 760 mmHg
【Refractive Index】
1.637
【Flash Point】
212.6°C
【Computed Properties】
Molecular Weight:216.18952 [g/mol]
Molecular Formula:C12H8O4
XLogP3-AA:0.3
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:2
Tautomer Count:25
Exact Mass:216.042259
MonoIsotopic Mass:216.042259
Topological Polar Surface Area:71.4
Heavy Atom Count:16
Formal Charge:0
Complexity:381
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:4