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74896-24-5 molecular structure
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4-amino-3,5-dimethylbenzonitrile

ChemBase ID: 63073
Molecular Formular: C9H10N2
Molecular Mass: 146.1891
Monoisotopic Mass: 146.08439833
SMILES and InChIs

SMILES:
c1(N)c(C)cc(C#N)cc1C
Canonical SMILES:
N#Cc1cc(C)c(c(c1)C)N
InChI:
InChI=1S/C9H10N2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4H,11H2,1-2H3
InChIKey:
HRWCKMHTQMYUSL-UHFFFAOYSA-N

Cite this record

CBID:63073 http://www.chembase.cn/molecule-63073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-3,5-dimethylbenzonitrile
IUPAC Traditional name
4-amino-3,5-dimethylbenzonitrile
Synonyms
4-Amino-3,5-dimethylbenzonitrile
4-Amino-3,5-dimethyl-benzonitrile
CAS Number
74896-24-5
MDL Number
MFCD07369841
PubChem SID
162028812
PubChem CID
278944

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 278944 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0272214  LogD (pH = 7.4) 2.0272584 
Log P 2.0272589  Molar Refractivity 46.5624 cm3
Polarizability 16.832117 Å3 Polar Surface Area 49.81 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
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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