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4-chloro-N-(3-oxopropyl)benzamide

PubChem CID
28345143
Structure
4-chloro-N-(3-oxopropyl)benzamide_small.png
4-chloro-N-(3-oxopropyl)benzamide_3D_Structure.png
Molecular Formula
Molecular Weight
211.64 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2009-05-28
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-chloro-N-(3-oxopropyl)benzamide.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Bz(4-Cl)-bAla-al
Sequence
X
HELM
PEPTIDE1{[c1cc(ccc1C(=O)NCCC=O)Cl]}$$$$
IUPAC
N-(4-clorobenzoyl)-beta-alaninal

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

4-chloro-N-(3-oxopropyl)benzamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C10H10ClNO2/c11-9-4-2-8(3-5-9)10(14)12-6-1-7-13/h2-5,7H,1,6H2,(H,12,14)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

BBRMAJVCKXVBIE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

C1=CC(=CC=C1C(=O)NCCC=O)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C10H10ClNO2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
211.64 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
211.0400063 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
211.0400063 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
46.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
200
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)

5 Spectral Information

5.1 Mass Spectrometry

5.1.1 LC-MS

Authors
B. Clerc, R. Gulde, B. Lauper [com], C. McArdell, Department of Environmental Chemistry, Eawag
Instrument
Q Exactive Plus Orbitrap Thermo Scientific
Instrument Type
LC-ESI-QFT
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
75 % (nominal)
Fragmentation Mode
HCD
Column Name
C18 Atlantis T3 5 um, 3x150 mm, Waters
Retention Time
17.269 min
Precursor m/z
212.0473
Precursor Adduct
[M+H]+
Top 5 Peaks

138.9947 999

139.0059 504

129.0103 141

154.0039 95

152.0246 69

Thumbnail
Thumbnail
License
CC BY-SA
Reference
Gulde et al. 2020, Formation of transformation products during ozonation of secondary wastewater effluent and their fate in post-treatment: From laboratory- to full-scale, Water Research

7 Chemical Vendors

8 Literature

8.1 Consolidated References

9 Information Sources

CONTENTS