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149488-93-7 molecular structure
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2-(2-chloro-6-fluorophenyl)ethan-1-amine

ChemBase ID: 279985
Molecular Formular: C8H9ClFN
Molecular Mass: 173.6151632
Monoisotopic Mass: 173.04075519
SMILES and InChIs

SMILES:
c1(c(Cl)cccc1F)CCN
Canonical SMILES:
NCCc1c(F)cccc1Cl
InChI:
InChI=1S/C8H9ClFN/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4-5,11H2
InChIKey:
NNEMMAAHBKHXLP-UHFFFAOYSA-N

Cite this record

CBID:279985 http://www.chembase.cn/molecule-279985.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-chloro-6-fluorophenyl)ethan-1-amine
IUPAC Traditional name
2-(2-chloro-6-fluorophenyl)ethanamine
Synonyms
2-(2-chloro-6-fluorophenyl)ethanamine
CAS Number
149488-93-7
MDL Number
MFCD00052682
PubChem SID
164335895
PubChem CID
2734094

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87011 external link Add to cart Please log in.
Data Source Data ID
PubChem 2734094 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8608199  LogD (pH = 7.4) 0.014630787 
Log P 2.134422  Molar Refractivity 44.3076 cm3
Polarizability 17.00959 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.289 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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