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881-99-2 molecular structure
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1,3-bis(trichloromethyl)benzene

ChemBase ID: 251322
Molecular Formular: C8H4Cl6
Molecular Mass: 312.83536
Monoisotopic Mass: 309.84441621
SMILES and InChIs

SMILES:
C(c1cc(C(Cl)(Cl)Cl)ccc1)(Cl)(Cl)Cl
Canonical SMILES:
ClC(c1cccc(c1)C(Cl)(Cl)Cl)(Cl)Cl
InChI:
InChI=1S/C8H4Cl6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H
InChIKey:
GGZIUXGYCNYNNV-UHFFFAOYSA-N

Cite this record

CBID:251322 http://www.chembase.cn/molecule-251322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis(trichloromethyl)benzene
IUPAC Traditional name
hexachlorometaxylol
Synonyms
1,3-bis(trichloromethyl)benzene
CAS Number
881-99-2
MDL Number
MFCD00018821
PubChem SID
164307232
PubChem CID
13434

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13434 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.9690623  LogD (pH = 7.4) 4.9690623 
Log P 4.9690623  Molar Refractivity 67.0142 cm3
Polarizability 25.33148 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
6.098 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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