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1-Hydroperoxy-1-phenylethane

CAT: 0572-TRC-H950265-25MGSize: 25 mgDry Ice: YesHazardous: Yes
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CAT#:0572-TRC-H950265-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3071-32-7
Synonyms
1-Phenylethyl Hydroperoxide; (1-Hydroperoxyethyl)benzene; 1-Hydroperoxy-1-phenylethane; Ethylbenzene Hydroperoxide; Ethylbenzene α-Hydroperoxide; α-Hydroperoxyethylbenzene; α-Methylbenzyl Hydroperoxide; α-Phenylethyl Hydroperoxide;
Hazard Statement
Flammable liquid and vapour; UN number: UN3109
Smiles
CC(OO)C1=CC=CC=C1
Molecular Formula
C8H10O2
Molecular Weight
138.16
Shipping Conditions
Dry Ice
Storage Conditions
-86°C

Chemical Information

Ethylbenzene hydroperoxide

structure given in first source

CAS Number3071-32-7
PubChem CID92189
IUPAC Name1-hydroperoxyethylbenzene
Molecular FormulaC8H10O2
Molecular Weight138.16
XLogP1.5
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count10
Formal Charge0
Complexity87
SMILES
CC(C1=CC=CC=C1)OO
InChI
InChI=1S/C8H10O2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,9H,1H3
InChIKey
GQNOPVSQPBUJKQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethylbenzene hydroperoxide
CAS: 3071-32-7
CID: 92189
Formula: C8H10O2
MW: 138.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight138.16
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass138.068079557
Monoisotopic Mass138.068079557
Topological Polar Surface Area29.5 Ų
Heavy Atom Count10
Formal Charge0
Complexity87.3
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CVA63504-011-Phenylethane-1-sulfonamide
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