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94-48-4 molecular structure
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(2,4-dimethylphenyl)methanamine

ChemBase ID: 8456
Molecular Formular: C9H13N
Molecular Mass: 135.20622
Monoisotopic Mass: 135.10479942
SMILES and InChIs

SMILES:
c1c(cc(c(c1)CN)C)C
Canonical SMILES:
NCc1ccc(cc1C)C
InChI:
InChI=1S/C9H13N/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,6,10H2,1-2H3
InChIKey:
GBSUVYGVEQDZPG-UHFFFAOYSA-N

Cite this record

CBID:8456 http://www.chembase.cn/molecule-8456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,4-dimethylphenyl)methanamine
IUPAC Traditional name
(2,4-dimethylphenyl)methanamine
Synonyms
2,4-Dimethylbenzylamine
(2,4-dimethylphenyl)methanamine
CAS Number
94-48-4
94-98-4
EC Number
202-337-0
MDL Number
MFCD00025575
PubChem SID
160971763
PubChem CID
66761

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8679842  LogD (pH = 7.4) 0.020471364 
Log P 2.125857  Molar Refractivity 44.6138 cm3
Polarizability 17.279428 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
108°C/20mm expand Show data source
218°C expand Show data source
Density
0.96 expand Show data source
Hydrophobicity(logP)
2.042 expand Show data source
Storage Warning
IRRITANT, AIR SENSITIVE expand Show data source
RTECS
RG5925300 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
R:10 expand Show data source
Safety Statements
S:9-16-29 expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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