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60710-80-7 molecular structure
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3-amino-4-methylbenzonitrile

ChemBase ID: 61670
Molecular Formular: C8H8N2
Molecular Mass: 132.16252
Monoisotopic Mass: 132.06874827
SMILES and InChIs

SMILES:
C(#N)c1cc(c(cc1)C)N
Canonical SMILES:
N#Cc1ccc(c(c1)N)C
InChI:
InChI=1S/C8H8N2/c1-6-2-3-7(5-9)4-8(6)10/h2-4H,10H2,1H3
InChIKey:
IEWMNQUBZPVSSV-UHFFFAOYSA-N

Cite this record

CBID:61670 http://www.chembase.cn/molecule-61670.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-4-methylbenzonitrile
IUPAC Traditional name
3-amino-4-methylbenzonitrile
Synonyms
5-Cyano-2-methylaniline
2-Amino-4-cyanotoluene
3-Amino-4-methylbenzonitrile
CAS Number
60710-80-7
MDL Number
MFCD04039781
PubChem SID
162027411
PubChem CID
7016428

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5132412  LogD (pH = 7.4) 1.51383 
Log P 1.5138375  Molar Refractivity 41.5212 cm3
Polarizability 15.066724 Å3 Polar Surface Area 49.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76 - 78°C expand Show data source
Hydrophobicity(logP)
1.447 expand Show data source
Storage Warning
Harmful expand Show data source
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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