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Butachlor-d13 (Major)

CAT: 0572-TRC-B689927-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B689927-1MGSize:1 mg
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CAS Number
1632119-31-3
Synonyms
N-(Butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide-d13; 2-Chloro-2',6'-diethyl-N-(butoxymethyl)acetanilide-d13; NSC 221683-d13; 2',6'-Diethyl-N-butoxymethyl-2-chloroacetanilide-d13; Bilchlor-d13; Butaclor-d13; CP 53619-d13; N-(Butoxymethyl)-2-chloro-2',6'-diethylacetanilide-d13; Delchlor 5G-d13; Hiltachlor-d13; Machet-d13; Machete (herbicide)-d13
Hazard Statement
Harmful if swallowed; UN number: UN2810; Packing Group: III
Purity
>95% (HPLC)
Smiles
O=C(CCl)N(COCCCC)C1=C(C([2H])([2H])C([2H])([2H])[2H])C([2H])=C([2H])C([2H])=C1C([2H])([2H])C([2H])([2H])[2H]
Molecular Formula
C17H13D13ClNO2
Molecular Weight
324.93
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Butachlor-d13 (Major)
CAS Number1632119-31-3
PubChem CID131667550
IUPAC NameN-(butoxymethyl)-2-chloro-N-[3,4,5-trideuterio-2,6-bis(1,1,2,2,2-pentadeuterioethyl)phenyl]acetamide
Molecular FormulaC17H26ClNO2
Molecular Weight324.9
XLogP4.5
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Heavy Atom Count21
Formal Charge0
Complexity287
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C([2H])([2H])C([2H])([2H])[2H])N(COCCCC)C(=O)CCl)C([2H])([2H])C([2H])([2H])[2H])[2H]
InChI
InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3/i2D3,3D3,5D2,6D2,8D,9D,10D
InChIKey
HKPHPIREJKHECO-HEVVEWBPSA-N
Chemical Structure
2D Structure
2D structure of Butachlor-d13 (Major)
CAS: 1632119-31-3
CID: 131667550
Formula: C17H26ClNO2
MW: 324.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight324.9
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Exact Mass324.2468045
Monoisotopic Mass324.2468045
Topological Polar Surface Area29.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity287
Isotope Atom Count13
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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