2-Bromo-3-phenylpropanoyl chloride
PubChem CID
263031
Structure
Molecular Formula
Synonyms
- 2-bromo-3-phenylpropanoyl chloride
- 42762-86-7
- 2-Bromo-3-phenylpropanoyl chloride, tech grade
- NSC97218
- SCHEMBL1173415
Molecular Weight
247.51 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-26
- Modify:2024-12-07
Chemical Structure Depiction
2-bromo-3-phenylpropanoyl chloride
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C9H8BrClO/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
PLTQBSSKEGUDLB-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1=CC=C(C=C1)CC(C(=O)Cl)Br
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C9H8BrClO
Computed by PubChem 2.1 (PubChem release 2019.06.18)
42762-86-7
- 2-bromo-3-phenylpropanoyl chloride
- 42762-86-7
- 2-Bromo-3-phenylpropanoyl chloride, tech grade
- NSC97218
- SCHEMBL1173415
- 2-bromo-3-phenylpropanoylchloride
- 2-bromo-3-phenylpropionylchloride
- DTXSID40294587
- PLTQBSSKEGUDLB-UHFFFAOYSA-N
- NSC-97218
- AKOS015950287
- BS-28458
- (RS)-2-bromo-3-phenyl-propionyl chloride
- DB-251364
- J-508243
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
247.51 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
245.94471 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
245.94471 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
17.1Ų
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
155
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
1
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 2019.01.04)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=PLTQBSSKEGUDLB-UHFFFAOYSA-N
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSTox2-bromo-3-phenylpropanoyl chloridehttps://comptox.epa.gov/dashboard/DTXSID40294587
- Japan Chemical Substance Dictionary (Nikkaji)
- Wikidata2-bromo-3-phenylpropanoyl chloridehttps://www.wikidata.org/wiki/Q82033962
- PubChem
- PATENTSCOPE (WIPO)SID 391201783https://pubchem.ncbi.nlm.nih.gov/substance/391201783
CONTENTS