Home > Compound List > Compound details
37885-00-0 molecular structure
click picture or here to close

3,4,5,6,7,8-hexachloroisoquinoline

ChemBase ID: 90839
Molecular Formular: C9HCl6N
Molecular Mass: 335.82894
Monoisotopic Mass: 332.82401512
SMILES and InChIs

SMILES:
n1cc2c(c(c(c(c2c(c1Cl)Cl)Cl)Cl)Cl)Cl
Canonical SMILES:
Clc1c(Cl)c(Cl)c2c(c1Cl)cnc(c2Cl)Cl
InChI:
InChI=1S/C9HCl6N/c10-4-2-1-16-9(15)6(12)3(2)5(11)8(14)7(4)13/h1H
InChIKey:
ISASFZNPFKQNRJ-UHFFFAOYSA-N

Cite this record

CBID:90839 http://www.chembase.cn/molecule-90839.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4,5,6,7,8-hexachloroisoquinoline
IUPAC Traditional name
3,4,5,6,7,8-hexachloroisoquinoline
Synonyms
3,4,5,6,7,8-Hexachloro-2-azanaphthalene
3,4,5,6,7,8-Hexachloroisoquinoline
CAS Number
37885-00-0
PubChem SID
162077548
PubChem CID
56604196

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR62063 external link Add to cart Please log in.
Data Source Data ID
PubChem 56604196 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.589495  LogD (pH = 7.4) 5.589495 
Log P 5.589495  Molar Refractivity 70.2414 cm3
Polarizability 28.595903 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle