CAS 3162-29-6 | 1-(Benzo[d][1,3]dioxol-5-yl)ethanone | CAS Number 3162-29-6

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3162-29-6 | 1-(Benzo[d][1,3]dioxol-5-yl)ethanone

CAS No: 3162-29-6 Catalog No: AG003D21 MDL No:MFCD00005831

Product Description

Catalog Number:

AG003D21

Chemical Name:

1-(Benzo[d][1,3]dioxol-5-yl)ethanone

CAS Number:

3162-29-6

Molecular Formula:

C9H8O3

Molecular Weight:

164.1580

MDL Number:

MFCD00005831

IUPAC Name:

1-(1,3-benzodioxol-5-yl)ethanone

InChI:

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

InChI Key:

BMHMKWXYXFBWMI-UHFFFAOYSA-N

SMILES:

CC(=O)c1ccc2c(c1)OCO2

EC Number:

221-613-1

UNII:

8JG2OH2M57

NSC Number:

21866

Properties

Complexity:

190

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

164.047g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

164.16g/mol

Monoisotopic Mass:

164.047g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

35.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.6

Literature

Title	Journal
(2E)-1-(1,3-Benzodioxol-5-yl)-3-(2-bromo-phen-yl)prop-2-en-1-one.	Acta crystallographica. Section E, Structure reports online 20100601
1-(1,3-Benzodioxol-5-yl)ethanone.	Acta crystallographica. Section E, Structure reports online 20100201
(E)-1-(1,3-Benzodioxol-5-yl)-3-(3-bromo-phen-yl)prop-2-en-1-one.	Acta crystallographica. Section E, Structure reports online 20081201
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Propolis from Chilean matorral hives.	Zeitschrift fur Naturforschung. C, Journal of biosciences 20010101