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Benzyl Benzoate-d12

CAT: 0572-TRC-B230952-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B230952-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
352431-26-6
Synonyms
Benzoic-d5 acid, phenyl-d5-methyl-d2 ester (9CI); Benzyl Benzoate-d12; Benzyl Benzoate-D12; Benzoic-d5 acid phenyl-d5-methyl-d2 ester; Benzoic-d5 acid benzyl-d7 ester
Hazard Statement
Harmful if swallowed; UN number: UN3082; Packing Group: III
Smiles
[2H]c1c([2H])c([2H])c(C(=O)OC([2H])([2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
Molecular Formula
C14 D12 O2
Molecular Weight
224.3178
InChI
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D2
Additionnal Information
IUPAC name: [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2,3,4,5,6-pentadeuteriobenzoate
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

Chemical Information

Benzyl benzoate-D12
CAS Number352431-26-6
PubChem CID102602363
IUPAC Name[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2,3,4,5,6-pentadeuteriobenzoate
Molecular FormulaC14H12O2
Molecular Weight224.32
XLogP4
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count16
Formal Charge0
Complexity213
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)OC([2H])([2H])C2=C(C(=C(C(=C2[2H])[2H])[2H])[2H])[2H])[2H])[2H]
InChI
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D2
InChIKey
SESFRYSPDFLNCH-USINEXLCSA-N
Chemical Structure
2D Structure
2D structure of Benzyl benzoate-D12
CAS: 352431-26-6
CID: 102602363
Formula: C14H12O2
MW: 224.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight224.32
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass224.159050573
Monoisotopic Mass224.159050573
Topological Polar Surface Area26.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity213
Isotope Atom Count12
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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