Catechol-13C6

CAT: 0572-TRC-C215177-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-C215177-2.5MGSize:2.5 mg

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CAS Number

115881-16-8

Synonyms

1,2-Benzenediol-1,2,3,4,5,6-13C6 (9CI); Catechol-1,2,3,4,5,6-13C6; Catechol 13C6; Benzene-1,2-diol 13C6

Hazard Statement

Toxic if swallowed; UN number: UN2811; Packing Group: III

Purity

>95% (HPLC)

Smiles

O[13c]1[13cH][13cH][13cH][13cH][13c]1O

Molecular Formula

13C6 H6 O2

Molecular Weight

116.07

InChI

InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/i1+1,2+1,3+1,4+1,5+1,6+1

Additionnal Information

IUPAC name: (1,2,3,4,5,6-^{13}C_{6})cyclohexa-2,4,6-triene-1,2-diol

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

Chemical Information

Catechol-13C6

CAS Number	115881-16-8
PubChem CID	12196522
IUPAC Name	(1,2,3,4,5,6-13C6)cyclohexa-2,4,6-triene-1,2-diol
Molecular Formula	C6H6O2
Molecular Weight	116.067
XLogP	0.9
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	8
Formal Charge	0
Complexity	62

SMILES

[13CH]1=[13CH][13CH]=[13C]([13C](=[13CH]1)O)O

InChI

InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/i1+1,2+1,3+1,4+1,5+1,6+1

InChIKey

YCIMNLLNPGFGHC-IDEBNGHGSA-N

Chemical Structure

2D Structure

CAS: 115881-16-8

CID: 12196522

Formula: C6H6O2

MW: 116.067

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	116.067
XLogP3	0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	116.05690844
Monoisotopic Mass	116.05690844
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	62.9
Isotope Atom Count	6
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

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005824	Catechol-13C6
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005823	Catechol-d4
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AR-T03212-01	Tamsulosin Catechol
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236802-01	Catechol 99+%
BIPG2258-01	Lipid Catechol

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