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115514-77-7 molecular structure
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(3-chloro-4-methoxyphenyl)methanamine

ChemBase ID: 50247
Molecular Formular: C8H10ClNO
Molecular Mass: 171.6241
Monoisotopic Mass: 171.04509163
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CN)OC)Cl
Canonical SMILES:
NCc1ccc(c(c1)Cl)OC
InChI:
InChI=1S/C8H10ClNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,5,10H2,1H3
InChIKey:
OCNMSDZALRAYEX-UHFFFAOYSA-N

Cite this record

CBID:50247 http://www.chembase.cn/molecule-50247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-chloro-4-methoxyphenyl)methanamine
IUPAC Traditional name
(3-chloro-4-methoxyphenyl)methanamine
Synonyms
(3-Chloro-4-methoxyphenyl)methanamine
3-Chloro-4-methoxybenzenemethanamine
3-Chloro-4-Methoxy benzylamine
CAS Number
115514-77-7
MDL Number
MFCD00995395
PubChem SID
162055010
PubChem CID
738038

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4307075  LogD (pH = 7.4) -0.40737617 
Log P 1.5453876  Molar Refractivity 45.7994 cm3
Polarizability 18.093565 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.636 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
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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