Anisole-13C6

CAT: 0024-sc-210823Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-210823Size:5 mg

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CAS Number

152571-52-3

Chemical Information

1-Methoxy(~13~C_6_)benzene

CAS Number	152571-52-3
PubChem CID	46780460
IUPAC Name	methoxy(1,2,3,4,5,6-13C6)cyclohexatriene
Molecular Formula	C7H8O
Molecular Weight	114.094
XLogP	2.1
Topological Polar Surface Area	9.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	8
Formal Charge	0
Complexity	55

SMILES

CO[13C]1=[13CH][13CH]=[13CH][13CH]=[13CH]1

InChI

InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3/i2+1,3+1,4+1,5+1,6+1,7+1

InChIKey

RDOXTESZEPMUJZ-WBJZHHNVSA-N

Chemical Structure

2D Structure

CAS: 152571-52-3

CID: 46780460

Formula: C7H8O

MW: 114.094

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	114.094
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	114.07764389
Monoisotopic Mass	114.07764389
Topological Polar Surface Area	9.2 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	55.4
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