5-Hydroxy-1,3-benzodioxole

CAT: 0127-OR28697-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR28697-01Size:25 g

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CAS Number

533-31-3

Synonyms

Sesamol, 1,3-Benzodioxol-5-ol, 3,4- (Methylenedioxy) phenol

MDL Number

MFCD00005827

Purity

=95%

Smiles

Oc1ccc2OCOc2c1

Chemical Information

Sesamol

Sesamol is a member of benzodioxoles.

CAS Number	533-31-3
PubChem CID	68289
IUPAC Name	1,3-benzodioxol-5-ol
Molecular Formula	C7H6O3
Molecular Weight	138.12
XLogP	1.2
Topological Polar Surface Area	38.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	10
Formal Charge	0
Complexity	126

SMILES

C1OC2=C(O1)C=C(C=C2)O

InChI

InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2

InChIKey

LUSZGTFNYDARNI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 533-31-3

CID: 68289

Formula: C7H6O3

MW: 138.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	138.12
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	138.031694049
Monoisotopic Mass	138.031694049
Topological Polar Surface Area	38.7 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	126
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
Compound Is Canonicalized	Yes

Catalog	Name
OR1083766-01	Ethyl α-hydroxy-α-methyl-1,3-benzodioxole-5-acetate
OR83465-01	6-Hydroxy-2H-1,3-benzodioxole-5-carbaldehyde
OR9204	5- (Isocyanatomethyl) -1,3-benzodioxole
OR1011845-01	5-Chloro-1,3-Benzodioxole
OR5017-01	5- (Hydroxymethyl) -1,3-benzodioxole
OR22959	1,3-benzodioxole-5-carboxamide
OR55178-01	5-Bromo-1,3-benzodioxole
OR29275-01	1,3-Benzodioxole-5-carbonitrile
OR23018	5- (Chloromethyl) -1,3-benzodioxole
OR1084610-01	5- (Triethylsilyl) -1,3-benzodioxole

Catalog	Name
sc-357110	6-hydroxy-2H-1,3-benzodioxole-5-carboxylic acid
WCA21746-01	5- (Isocyanatomethyl) -1,3-benzodioxole
sc-262317	5- (Cyanoacetyl) -1,3-benzodioxole
TRC-B203450-1G	1,3-Benzodioxole-5-carbonitrile
TYD-00655-01	5-Bromo-1,3-benzodioxole
sc-254799	5-Chloro-1,3-benzodioxole
GTR19252913-01	1,3-Benzodioxole-5-carbothioamide
GTR19251598-01	5-Methyl-1,3-benzodioxole
EAA84794	1,3-Benzodioxole-5-carboxamide
FM132678-01	5-Methoxy-1,3-benzodioxole