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50670-64-9 molecular structure
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5-amino-2-methylbenzonitrile

ChemBase ID: 44184
Molecular Formular: C8H8N2
Molecular Mass: 132.16252
Monoisotopic Mass: 132.06874827
SMILES and InChIs

SMILES:
c1(c(ccc(c1)N)C)C#N
Canonical SMILES:
N#Cc1cc(N)ccc1C
InChI:
InChI=1S/C8H8N2/c1-6-2-3-8(10)4-7(6)5-9/h2-4H,10H2,1H3
InChIKey:
YDZVQWCVKXYGIU-UHFFFAOYSA-N

Cite this record

CBID:44184 http://www.chembase.cn/molecule-44184.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-2-methylbenzonitrile
IUPAC Traditional name
5-amino-2-methylbenzonitrile
Synonyms
5-Amino-2-methylbenzenecarbonitrile
5-Amino-2-methylbenzonitrile
3-Cyano-4-methylaniline
4-Amino-2-cyanotoluene
5-Amino-2-methylbenzonitrile
5-氨基-2-甲基苯甲腈
CAS Number
50670-64-9
MDL Number
MFCD00017608
PubChem SID
24874707
162048947
PubChem CID
2735365

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5112163  LogD (pH = 7.4) 1.5138043 
Log P 1.5138375  Molar Refractivity 41.5212 cm3
Polarizability 15.066995 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
88-91 °C(lit.) expand Show data source
92-95°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
36/37/38 expand Show data source
Safety Statements
26-36 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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source
97% expand Show data source
Linear Formula
H2NC6H3(CH3)CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 549584 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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