Home > Compound List > Compound details
226565-61-3 molecular structure
click picture or here to close

(3-chloro-2-methylphenyl)methanamine

ChemBase ID: 7220
Molecular Formular: C8H10ClN
Molecular Mass: 155.6247
Monoisotopic Mass: 155.05017701
SMILES and InChIs

SMILES:
c1cc(c(c(c1)CN)C)Cl
Canonical SMILES:
NCc1cccc(c1C)Cl
InChI:
InChI=1S/C8H10ClN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,5,10H2,1H3
InChIKey:
LESUPVCBJDWKJH-UHFFFAOYSA-N

Cite this record

CBID:7220 http://www.chembase.cn/molecule-7220.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-chloro-2-methylphenyl)methanamine
IUPAC Traditional name
(3-chloro-2-methylphenyl)methanamine
Synonyms
3-Chloro-2-methylbenzylamine
CAS Number
226565-61-3
MDL Number
MFCD00053644
PubChem SID
160970527
PubChem CID
2757671

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
002171 external link Add to cart Please log in.
Data Source Data ID
PubChem 2757671 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7606188  LogD (pH = 7.4) 0.25625437 
Log P 2.2164803  Molar Refractivity 44.3774 cm3
Polarizability 17.317293 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Density
1.14 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle