1-Chloro-2-(2-chloroethyl)benzene
PubChem CID
12587535
Structure
Molecular Formula
Synonyms
- 1-chloro-2-(2-chloroethyl)benzene
- 1005-06-7
- Benzene, 1-chloro-2-(2-chloroethyl)-
- 1-(2-Chloroethyl)-2-chlorobenzene
- Chloro(2-chloroethyl )benzene
Molecular Weight
175.05 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2007-02-08
- Modify:2025-01-25
Chemical Structure Depiction
1-chloro-2-(2-chloroethyl)benzene
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C8H8Cl2/c9-6-5-7-3-1-2-4-8(7)10/h1-4H,5-6H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
NFWMXIVUTWWCNO-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C1=CC=C(C(=C1)CCCl)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C8H8Cl2
Computed by PubChem 2.2 (PubChem release 2024.11.20)
1005-06-7
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
175.05 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
174.0003056 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
174.0003056 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
93.3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
JEOL JMS-D-3000
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks
125 99.99
127 33.95
174 24.42
176 16.37
126 8.47
License
CC BY-NC-SA
Accession ID
Authors
MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
Instrument
JEOL JMS-D-3000
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 70 eV
Top 5 Peaks
125 999
127 340
174 244
176 164
126 85
License
CC BY-NC-SA
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=NFWMXIVUTWWCNO-UHFFFAOYSA-N
- EPA DSSTox1-Chloro-2-(2-chloroethyl)benzenehttps://comptox.epa.gov/dashboard/DTXSID70503518CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank Europe1-CHLORO-2-(ORTHO-CHLOROPHENYL)-ETHANEhttps://massbank.eu/MassBank/Result.jsp?inchikey=NFWMXIVUTWWCNO-UHFFFAOYSA-N
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- SpectraBase1-Chloro-2-(ortho-chlorophenyl)-ethanehttps://spectrabase.com/spectrum/6OO12PJS6yD1-Chloranyl-2-(2-chloroethyl)benzenehttps://spectrabase.com/spectrum/Lfm6tTYZap5
- Wikidata1-chloro-2-(2-chloroethyl)benzenehttps://www.wikidata.org/wiki/Q63409875
- PubChem
- PATENTSCOPE (WIPO)SID 403490879https://pubchem.ncbi.nlm.nih.gov/substance/403490879
CONTENTS