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50712-70-4 molecular structure
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5-chloro-2-methylbenzonitrile

ChemBase ID: 7219
Molecular Formular: C8H6ClN
Molecular Mass: 151.59294
Monoisotopic Mass: 151.01887688
SMILES and InChIs

SMILES:
C(#N)c1c(ccc(c1)Cl)C
Canonical SMILES:
N#Cc1cc(Cl)ccc1C
InChI:
InChI=1S/C8H6ClN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,1H3
InChIKey:
HFBZPKYQUFLCEL-UHFFFAOYSA-N

Cite this record

CBID:7219 http://www.chembase.cn/molecule-7219.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-methylbenzonitrile
IUPAC Traditional name
5-chloro-2-methylbenzonitrile
Synonyms
5-Chloro-2-methylbenzonitrile
5-Amino-o-toluic acid
5-Chloro-2-methylbenzonitrile
5-氯-2-甲基腈苯
CAS Number
50712-70-4
MDL Number
MFCD00045599
PubChem SID
160970526
PubChem CID
142743

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.946808  LogD (pH = 7.4) 2.946808 
Log P 2.946808  Molar Refractivity 41.6256 cm3
Polarizability 15.783129 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
43-45°C expand Show data source
43-47 °C expand Show data source
Boiling Point
86°C/3mm expand Show data source
Flash Point
108 °C expand Show data source
226.4 °F expand Show data source
Hydrophobicity(logP)
2.927 expand Show data source
Storage Warning
IRRITANT-HARMFUL expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
ClC6H3(CH3)CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 696358 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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