3-chloro-2-fluoro-N-methylbenzamide
PubChem CID
60117121
Structure
Molecular Formula
Synonyms
- 3-chloro-2-fluoro-N-methylbenzamide
- 1522302-25-5
- SCHEMBL24311514
- XPWCHFCRQGESMV-UHFFFAOYSA-N
- XKC30225
Molecular Weight
187.60 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2012-08-20
- Modify:2024-12-06
Chemical Structure Depiction
3-chloro-2-fluoro-N-methylbenzamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C8H7ClFNO/c1-11-8(12)5-3-2-4-6(9)7(5)10/h2-4H,1H3,(H,11,12)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
XPWCHFCRQGESMV-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CNC(=O)C1=C(C(=CC=C1)Cl)F
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C8H7ClFNO
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
187.60 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
187.0200197 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
187.0200197 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
29.1Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
176
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2012.05.21)
Semi-standard non-polar
1502
NIST Number
407817
Library
Main library
Total Peaks
114
m/z Top Peak
157
m/z 2nd Highest
186
m/z 3rd Highest
129
Thumbnail
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=XPWCHFCRQGESMV-UHFFFAOYSA-N
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawBenzamide, 3-chloro-2-fluoro-N-methyl-http://www.nist.gov/srd/nist1a.cfm
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- PATENTSCOPE (WIPO)SID 390308624https://pubchem.ncbi.nlm.nih.gov/substance/390308624
CONTENTS