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2-(Phenyl-d5)-2-propanol

CAT: 0572-TRC-P336049-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P336049-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
113305-63-8
Synonyms
2-(Pentadeuterophenyl)-2-propanol; α,α-Dimethylbenzene-2,3,4,5,6-d5-methanol
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
OC(C)(C)C1=C(C([2H])=C(C([2H])=C1[2H])[2H])[2H]
Molecular Formula
C9H7D5O
Molecular Weight
141.22
InChI
InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3/i3D,4D,5D,6D,7D
Additionnal Information
IUPAC name: 2-(phenyl-d5)propan-2-ol
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-(Phenyl-d5)-2-propanol
CAS Number113305-63-8
PubChem CID12216733
IUPAC Name2-(2,3,4,5,6-pentadeuteriophenyl)propan-2-ol
Molecular FormulaC9H12O
Molecular Weight141.22
XLogP1.8
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity101
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(C)(C)O)[2H])[2H]
InChI
InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3/i3D,4D,5D,6D,7D
InChIKey
BDCFWIDZNLCTMF-DKFMXDSJSA-N
Chemical Structure
2D Structure
2D structure of 2-(Phenyl-d5)-2-propanol
CAS: 113305-63-8
CID: 12216733
Formula: C9H12O
MW: 141.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight141.22
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass141.120198732
Monoisotopic Mass141.120198732
Topological Polar Surface Area20.2 Ų
Heavy Atom Count10
Formal Charge0
Complexity101
Isotope Atom Count5
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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