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Benzyl-d7 Paraben

CAT: 0572-TRC-B288577-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B288577-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1216916-40-3
Synonyms
4-Hydroxybenzoic Acid Phenylmethyl-d7 Ester; 4-(Benzyloxy-d7-carbonyl)phenol; 4-Hydroxybenzoic Acid Benzyl-d7 Ester; Benzyl-d7 4-Hydroxybenzoate; Benzyl-d7 4-Hydroxylbenzoate; Benzyl-d7 Parasept; Benzyl-d7 Tegosept-d7; NSC 8080-d7; Nipabenzyl-d7; POB-BZ-d7; Parosept-d7; Solbrol Z-d7;
Hazard Statement
Causes skin irritation; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
[2H]c1c([2H])c([2H])c(c([2H])c1[2H])C([2H])([2H])OC(=O)c2ccc(O)cc2
Molecular Formula
C14 D7 H5 O3
Molecular Weight
235.29
InChI
InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2/i1D,2D,3D,4D,5D,10D2
Additionnal Information
IUPAC name: [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 4-hydroxybenzoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Benzyl-d7 Paraben
CAS Number1216916-40-3
PubChem CID57369241
IUPAC Name[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 4-hydroxybenzoate
Molecular FormulaC14H12O3
Molecular Weight235.29
XLogP3.6
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count17
Formal Charge0
Complexity238
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])OC(=O)C2=CC=C(C=C2)O)[2H])[2H]
InChI
InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2/i1D,2D,3D,4D,5D,10D2
InChIKey
MOZDKDIOPSPTBH-DMCBOUTMSA-N
Chemical Structure
2D Structure
2D structure of Benzyl-d7 Paraben
CAS: 1216916-40-3
CID: 57369241
Formula: C14H12O3
MW: 235.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight235.29
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass235.122581462
Monoisotopic Mass235.122581462
Topological Polar Surface Area46.5 Ų
Heavy Atom Count17
Formal Charge0
Complexity238
Isotope Atom Count7
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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