2-Oxo-2-phenylethyl 3-chlorobenzoate
PubChem CID
569802
Structure
Molecular Formula
Synonyms
- 2-Oxo-2-phenylethyl 3-chlorobenzoate
- phenacyl 3-chlorobenzoate
- 55184-84-4
- 3-Chlorobenzoic acid phenacyl ester
- DTXSID30341074
Molecular Weight
274.70 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2024-12-28
Chemical Structure Depiction
phenacyl 3-chlorobenzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C15H11ClO3/c16-13-8-4-7-12(9-13)15(18)19-10-14(17)11-5-2-1-3-6-11/h1-9H,10H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
KAMMMIHJXGVKOM-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=CC=C2)Cl
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C15H11ClO3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
55184-84-4
- 2-Oxo-2-phenylethyl 3-chlorobenzoate
- phenacyl 3-chlorobenzoate
- 55184-84-4
- 3-Chlorobenzoic acid phenacyl ester
- DTXSID30341074
- Benzoic acid, 3-chloro-, 2-oxo-2-phenylethyl ester
- TimTec1_004471
- DTXCID50292155
- KAMMMIHJXGVKOM-UHFFFAOYSA-N
- HMS1546L05
- STK183748
- AKOS001745276
- 2-Oxo-2-phenylethyl 3-chlorobenzoate #
- DB-262228
- AG-205/11373523
- SR-01000520940
- SR-01000520940-1
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
274.70 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
274.0396719 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
274.0396719 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
43.4Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
323
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- EPA DSSTox2-Oxo-2-phenylethyl 3-chlorobenzoatehttps://comptox.epa.gov/dashboard/DTXSID30341074
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawBenzoic acid, 3-chloro-, 2-oxo-2-phenylethyl esterhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBaseBenzoic acid, 3-chloro-, 2-oxo-2-phenylethyl esterhttps://spectrabase.com/spectrum/JLKvBF6aqdo2-oxo-2-phenylethyl 3-chlorobenzoatehttps://spectrabase.com/spectrum/4H9I1Ya7cKX
- Wikidata2-Oxo-2-phenylethyl 3-chlorobenzoatehttps://www.wikidata.org/wiki/Q82111026
- PubChem
CONTENTS