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50712-68-0 molecular structure
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4-chloro-2-methylbenzonitrile

ChemBase ID: 7225
Molecular Formular: C8H6ClN
Molecular Mass: 151.59294
Monoisotopic Mass: 151.01887688
SMILES and InChIs

SMILES:
C(#N)c1c(cc(cc1)Cl)C
Canonical SMILES:
N#Cc1ccc(cc1C)Cl
InChI:
InChI=1S/C8H6ClN/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,1H3
InChIKey:
ZZAJFWXXFZTTLH-UHFFFAOYSA-N

Cite this record

CBID:7225 http://www.chembase.cn/molecule-7225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-methylbenzonitrile
IUPAC Traditional name
4-chloro-2-methylbenzonitrile
Synonyms
4-Chloro-2-methylbenzonitrile
2-Cyano-5-chlorotoluene
4-Chloro-2-methylbenzonitrile
2-甲基-4-氯苯腈
CAS Number
50712-68-0
MDL Number
MFCD00045603
PubChem SID
24881521
160970532
PubChem CID
142742

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 15.785674 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
56-58°C expand Show data source
57-61 °C(lit.) expand Show data source
57-61°C expand Show data source
Boiling Point
85-86°C/3mm expand Show data source
Storage Warning
Irritant expand Show data source
IRRITANT-HARMFUL expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
ClC6H3(CH3)CN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215808 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 594547 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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