Home > Compound List > Compound details
103879-31-8 molecular structure
click picture or here to close

3,5-dichloro-4-fluorobenzonitrile

ChemBase ID: 797337
Molecular Formular: C7H2Cl2FN
Molecular Mass: 190.0018832
Monoisotopic Mass: 188.95483265
SMILES and InChIs

SMILES:
c1(cc(c(c(c1)Cl)F)Cl)C#N
Canonical SMILES:
N#Cc1cc(Cl)c(c(c1)Cl)F
InChI:
InChI=1S/C7H2Cl2FN/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H
InChIKey:
RIOPZMHLYZUNFX-UHFFFAOYSA-N

Cite this record

CBID:797337 http://www.chembase.cn/molecule-797337.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dichloro-4-fluorobenzonitrile
IUPAC Traditional name
3,5-dichloro-4-fluorobenzonitrile
Synonyms
3,5-Dichloro-4-fluorobenzonitrile
CAS Number
103879-31-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O6882 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O6882 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1801333  LogD (pH = 7.4) 3.1801333 
Log P 3.1801333  Molar Refractivity 41.6056 cm3
Polarizability 15.783744 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% 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