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8-Quinolinol, 8-acetate(CAS No. 2598-29-0)

8-Quinolinol, 8-acetate C11H9NO2 (cas 2598-29-0) Molecular Structure

2598-29-0 Structure

Identification and Related Records

【Name】
8-Quinolinol, 8-acetate
【Iupac name】
quinolin-8-yl acetate
【CAS Registry number】
2598-29-0
【Synonyms】
8-Quinolinol,acetate (ester) (6CI,7CI,8CI,9CI)
8-Acetoxyquinoline
8-Acetyloxyquinoline
8-Quinolinol acetate
8-Quinolyl acetate
NSC 508813
O-Acetyl-8-hydroxyquinoline
【EINECS(EC#)】
219-999-1
【Molecular Formula】
C11H9NO2 (Products with the same molecular formula)
【Molecular Weight】
187.19
【Inchi】
InChI=1/C11H9NO2/c1-8(13)14-10-6-2-4-9-5-3-7-12-11(9)10/h2-7H,1H3
【InChIKey】
MZPCTRNDYNHZQE-UHFFFAOYSA-N
【Canonical SMILES】
CC(=O)OC1=CC=CC2=C1N=CC=C2
【MOL File】
2598-29-0.mol

Chemical and Physical Properties

【Density】
1.212g/cm3
【Melting Point】
56-57℃
【Boiling Point】
280°C 1mm
【Vapour】
0.000294mmHg at 25°C
【Refractive Index】
1.609
【Flash Point】
148.3°C
【Computed Properties】
Molecular Weight:187.19466 [g/mol]
Molecular Formula:C11H9NO2
XLogP3:2
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:2
Exact Mass:187.063329
MonoIsotopic Mass:187.063329
Topological Polar Surface Area:39.2
Heavy Atom Count:14
Formal Charge:0
Complexity:217
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:2
Feature 3D Ring Count:2
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:6

Safety and Handling

【Risk Statements】
36/37/38
【Safety Statements 】
S22;S24/25

Supplier Location

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