1,2-Bis(trichloromethyl)benzene
PubChem CID
347566
Structure
Molecular Formula
Synonyms
- 1,2-Bis(trichloromethyl)benzene
- NSC406334
- o-Bis[trichloromethyl]benzene
- SCHEMBL545083
- DTXSID60324299
Molecular Weight
312.8 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation failed at quality control step
1,2-bis(trichloromethyl)benzene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C8H4Cl6/c9-7(10,11)5-3-1-2-4-6(5)8(12,13)14/h1-4H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
WEWXCIOGPKAVFO-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC=C(C(=C1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C8H4Cl6
Computed by PubChem 2.2 (PubChem release 2021.10.14)
25640-77-1
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
312.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.2
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
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
311.841466 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
309.844416 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0Ų
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
169
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)
NIST Number
255460
Library
Main library
Total Peaks
169
m/z Top Peak
277
m/z 2nd Highest
279
m/z 3rd Highest
275
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=WEWXCIOGPKAVFO-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 DSSTox1,2-Bis(trichloromethyl)benzenehttps://comptox.epa.gov/dashboard/DTXSID60324299
- 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-lawo-Bis[trichloromethyl]benzenehttp://www.nist.gov/srd/nist1a.cfm
- Springer Nature
- Wikidata1,2-Bis(trichloromethyl)benzenehttps://www.wikidata.org/wiki/Q82083855
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403382462https://pubchem.ncbi.nlm.nih.gov/substance/403382462
CONTENTS