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2,4-Dichlorophenoxyacetic Acid-13C6

CAT: 0572-TRC-D435682-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D435682-10MGSize:10 mg
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CAS Number
150907-52-1
Synonyms
Acetic acid, (2,4-dichlorophenoxy-13C6)- (9CI); 2,4-D (phenyl-13C6); 2,4-D 13C6
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
OC(=O)CO[13c]1[13cH][13cH][13c](Cl)[13cH][13c]1Cl
Molecular Formula
13C6 C2 H6 Cl2 O3
Molecular Weight
226.99
InChI
InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/i1+1,2+1,3+1,5+1,6+1,7+1
Additionnal Information
IUPAC name: 2-(4,6-dichloro(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-yl)oxyacetic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2,4-Dichlorophenoxyacetic Acid-13C6

See also: 2,4-D-Dimethylammonium (annotation moved to); (2,4-Dichlorophenoxy)Acetic Acid (annotation moved to); 2,4-D-sodium (annotation moved to) ... View More ...

CAS Number150907-52-1
PubChem CID46781252
IUPAC Name2-(2,4-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxyacetic acid
Molecular FormulaC8H6Cl2O3
Molecular Weight226.99
XLogP2.8
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity186
SMILES
[13CH]1=[13CH][13C](=[13C]([13CH]=[13C]1Cl)Cl)OCC(=O)O
InChI
InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/i1+1,2+1,3+1,5+1,6+1,7+1
InChIKey
OVSKIKFHRZPJSS-JTZKEMBVSA-N
Chemical Structure
2D Structure
2D structure of 2,4-Dichlorophenoxyacetic Acid-13C6
CAS: 150907-52-1
CID: 46781252
Formula: C8H6Cl2O3
MW: 226.99
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight226.99
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass225.9895284
Monoisotopic Mass225.9895284
Topological Polar Surface Area46.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity186
Isotope Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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sc-213996B2,4-Dichlorophenoxyacetic Acid-13C6
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