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Isopropyl-d7 Paraben

CAT: 0572-TRC-I872862-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I872862-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1432063-95-0
Synonyms
4-Hydroxybenzoic Acid 1-Methylethyl-d7 Ester; 4-Hydroxybenzoic Acid Isopropyl-d7 Ester; Isopropyl-d7 4-Hydroxybenzoate; Isopropyl-d7 p-Hydroxybenzoate; p-Hydroxybenzoic Acid Isopropyl-d7 Ester;
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
OC1=CC=C(C(OC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])=O)C=C1
Molecular Formula
C10H5D7O3
Molecular Weight
187.24
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Isopropyl-d7 Paraben
CAS Number1432063-95-0
PubChem CID71749622
IUPAC Name1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 4-hydroxybenzoate
Molecular FormulaC10H12O3
Molecular Weight187.24
XLogP2.8
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity169
SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])OC(=O)C1=CC=C(C=C1)O
InChI
InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3/i1D3,2D3,7D
InChIKey
CMHMMKSPYOOVGI-QXMYYZBZSA-N
Chemical Structure
2D Structure
2D structure of Isopropyl-d7 Paraben
CAS: 1432063-95-0
CID: 71749622
Formula: C10H12O3
MW: 187.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight187.24
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass187.122581462
Monoisotopic Mass187.122581462
Topological Polar Surface Area46.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity169
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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