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27917-11-9 molecular structure
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(4-chloro-2-methylphenyl)methanamine

ChemBase ID: 7221
Molecular Formular: C8H10ClN
Molecular Mass: 155.6247
Monoisotopic Mass: 155.05017701
SMILES and InChIs

SMILES:
c1c(cc(c(c1)CN)C)Cl
Canonical SMILES:
NCc1ccc(cc1C)Cl
InChI:
InChI=1S/C8H10ClN/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,5,10H2,1H3
InChIKey:
WTSJOJUKDNGALK-UHFFFAOYSA-N

Cite this record

CBID:7221 http://www.chembase.cn/molecule-7221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-chloro-2-methylphenyl)methanamine
IUPAC Traditional name
(4-chloro-2-methylphenyl)methanamine
Synonyms
4-Chloro-2-methylbenzylamine
2-(Aminomethyl)-5-chlorotoluene
CAS Number
27917-11-9
MDL Number
MFCD00047932
PubChem SID
160970528
PubChem CID
2757672

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2757672 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.76739836  LogD (pH = 7.4) 0.2026279 
Log P 2.2164803  Molar Refractivity 44.3774 cm3
Polarizability 17.317215 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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