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1-(2H-1,3-benzodioxol-4-yl)ethanone

1-(2H-1,3-benzodioxol-4-yl)ethanone

CAS: 33842-14-7

Formula: C9H8O3

SMILES: CC(=O)C1=CC=CC2=C1OCO2

IUPAC: 1-(2H-1,3-benzodioxol-4-yl)ethan-1-one

InChI: InChI=1S/C9H8O3/c1-6(10)7-3-2-4-8-9(7)12-5-11-8/h2-4H,5H2,1H3

Composition: C (65.85%), H (4.91%), O (29.24%)

Molar Mass: 164.16

Atom Count: 20

Heavy Atom Count: 12

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 164.047344118
Formal Charge 0
FSP3 0.22
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey OFSKUXTYCXGOIU-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 42.23
Topological Polar Surface Area 35.53
Polarizability 16.55
Ring Count 2
Rotatable Bond Count 1

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