Benzene, (3-chloroallyl)-
PubChem CID
5355438
Structure
Molecular Formula
Synonyms
- Benzene, (3-chloroallyl)-
- 6268-37-7
- Benzene, (3-chloro-2-propenyl)-
- NSC 36248
- (3-chloro-prop-2-enyl)-benzene
Molecular Weight
152.62 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-18
Chemical Structure Depiction
[(E)-3-chloroprop-2-enyl]benzene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C9H9Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-6,8H,7H2/b8-4+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
JJTUJRVKTPSEFZ-XBXARRHUSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC=C(C=C1)C/C=C/Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C9H9Cl
Computed by PubChem 2.2 (PubChem release 2021.10.14)
6268-37-7
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
152.62 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
3.5
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
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
152.0392780 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
152.0392780 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
10
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
101
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
1
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)
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.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
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=JJTUJRVKTPSEFZ-XBXARRHUSA-N
- ChemIDplusBenzene, (3-chloroallyl)-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0006268377ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- 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-reuseBenzene, (3-chloroallyl)-https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=36248
- 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-lawBenzene, (3-chloroallyl)-http://www.nist.gov/srd/nist1a.cfm
- SpectraBaseBenzene, (3-chloroallyl)-https://spectrabase.com/spectrum/62iq6zl8IaFBenzene, (3-chloroallyl)-https://spectrabase.com/spectrum/AxUTWsNV6jW
- SpringerMaterials(3-chloro-prop-2-enyl)-benzenehttps://materials.springer.com/substanceprofile/docs/smsid_jtzcrezovxbnppem
- PubChem
- PATENTSCOPE (WIPO)SID 387677241https://pubchem.ncbi.nlm.nih.gov/substance/387677241
CONTENTS