Home > Compound List > Compound details
110888-15-8 molecular structure
click picture or here to close

4-chloro-3-fluorobenzonitrile

ChemBase ID: 12366
Molecular Formular: C7H3ClFN
Molecular Mass: 155.5568232
Monoisotopic Mass: 154.993805
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C#N)F)Cl
Canonical SMILES:
N#Cc1ccc(c(c1)F)Cl
InChI:
InChI=1S/C7H3ClFN/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
InChIKey:
GWZQVECNESCSKR-UHFFFAOYSA-N

Cite this record

CBID:12366 http://www.chembase.cn/molecule-12366.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3-fluorobenzonitrile
IUPAC Traditional name
4-chloro-3-fluorobenzonitrile
Synonyms
4-Chloro-3-fluorobenzonitrile 97%
4-Chloro-3-fluorobenzonitrile
3-Fluoro-4-chlorobenzonitrile
4-Chloro-3-fluorobenzonitrile
4-氯-3-氟苯甲腈
CAS Number
110888-15-8
MDL Number
MFCD00143291
PubChem SID
160975673
PubChem CID
2736539

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5760887  LogD (pH = 7.4) 2.5760887 
Log P 2.5760887  Molar Refractivity 36.8008 cm3
Polarizability 13.787448 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79-81°C expand Show data source
79-81°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H311-H302-H332-H315-H319 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338-P309-P310 expand Show data source
Purity
96% 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