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327056-73-5 molecular structure
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3-chloro-5-fluorobenzonitrile

ChemBase ID: 70141
Molecular Formular: C7H3ClFN
Molecular Mass: 155.5568232
Monoisotopic Mass: 154.993805
SMILES and InChIs

SMILES:
C(#N)c1cc(cc(c1)F)Cl
Canonical SMILES:
N#Cc1cc(F)cc(c1)Cl
InChI:
InChI=1S/C7H3ClFN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
InChIKey:
GIKLRWNRBOLRDV-UHFFFAOYSA-N

Cite this record

CBID:70141 http://www.chembase.cn/molecule-70141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-5-fluorobenzonitrile
IUPAC Traditional name
3-chloro-5-fluorobenzonitrile
Synonyms
3-Chloro-5-fluorobenzonitrile
3-Chloro-5-fluorobenzonitrile
3-氯-5-氟苯甲腈
3-氯-5-氟苯腈
CAS Number
327056-73-5
MDL Number
MFCD03407967
PubChem SID
24884087
162035866
PubChem CID
2734841

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 13.766998 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
54-59 °C(lit.) expand Show data source
54-59°C expand Show data source
54-59°C expand Show data source
Flash Point
192.2 °F expand Show data source
89 °C expand Show data source
89°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT 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
Download expand Show data source
German water hazard class
3 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
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
H331-H302-H312-H315-H319 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Linear Formula
ClC6H3(F)CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 655171 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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