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CID 21252200

PubChem CID
21252200
Structure
CID 21252200_small.png
Molecular Formula
Status
Non-live
Molecular Weight
234.21 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 21252200.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-phenylacetate;fluoroform

2.1.2 InChI

InChI=1S/C10H12O2.CHF3/c1-2-12-10(11)8-9-6-4-3-5-7-9;2-1(3)4/h3-7H,2,8H2,1H3;1H

2.1.3 InChIKey

RSHZMTONJDVDTK-UHFFFAOYSA-N

2.1.4 SMILES

CCOC(=O)CC1=CC=CC=C1.C(F)(F)F

2.2 Molecular Formula

C11H13F3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
234.21 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
234.08676414 g/mol
Property Name
Monoisotopic Mass
Property Value
234.08676414 g/mol
Property Name
Topological Polar Surface Area
Property Value
26.3 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
145
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS