1,4-Bis(bromomethyl)-2-chlorobenzene
PubChem CID
19421931
Structure
Molecular Formula
Synonyms
- 1,4-Bis(bromomethyl)-2-chlorobenzene
- 10221-09-7
- Benzene, 1,4-bis(bromomethyl)-2-chloro-
- DTXSID70598686
- SCHEMBL2008856
Molecular Weight
298.40 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2007-12-04
- Modify:2025-01-18
Chemical Structure Depiction
1,4-bis(bromomethyl)-2-chlorobenzene
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C8H7Br2Cl/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3H,4-5H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CTDJSAVBMQZVPR-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C1=CC(=C(C=C1CBr)Cl)CBr
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C8H7Br2Cl
Computed by PubChem 2.2 (PubChem release 2024.11.20)
10221-09-7
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
298.40 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.7
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
297.85825 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
295.86030 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
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
119
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)
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=CTDJSAVBMQZVPR-UHFFFAOYSA-N
- EPA DSSTox1,4-Bis(bromomethyl)-2-chlorobenzenehttps://comptox.epa.gov/dashboard/DTXSID70598686
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawbenzene, 1,4-bis(bromomethyl)-2-chloro-http://www.nist.gov/srd/nist1a.cfm
- SpectraBaseBenzene, 1,4-bis(bromomethyl)-2-chloro-https://spectrabase.com/spectrum/164YwDh692
- Wikidata1,4-Bis(bromomethyl)-2-chlorobenzenehttps://www.wikidata.org/wiki/Q82494471
- PubChem
- PATENTSCOPE (WIPO)SID 403443318https://pubchem.ncbi.nlm.nih.gov/substance/403443318
CONTENTS