Home > Compound List > Compound details
161612-68-6 molecular structure
click picture or here to close

2,4-dichloro-3-fluorobenzonitrile

ChemBase ID: 68424
Molecular Formular: C7H2Cl2FN
Molecular Mass: 190.0018832
Monoisotopic Mass: 188.95483265
SMILES and InChIs

SMILES:
C(#N)c1c(c(c(cc1)Cl)F)Cl
Canonical SMILES:
N#Cc1ccc(c(c1Cl)F)Cl
InChI:
InChI=1S/C7H2Cl2FN/c8-5-2-1-4(3-11)6(9)7(5)10/h1-2H
InChIKey:
QWGPQHZYZNHITN-UHFFFAOYSA-N

Cite this record

CBID:68424 http://www.chembase.cn/molecule-68424.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloro-3-fluorobenzonitrile
IUPAC Traditional name
2,4-dichloro-3-fluorobenzonitrile
Synonyms
2,4-Dichloro-3-fluorobenzonitrile
CAS Number
161612-68-6
MDL Number
MFCD06658268
PubChem SID
162034155
PubChem CID
19373911

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 15.797475 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% 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