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74788-44-6 molecular structure
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1-(2-fluorophenyl)ethan-1-amine

ChemBase ID: 11957
Molecular Formular: C8H10FN
Molecular Mass: 139.1701032
Monoisotopic Mass: 139.07972755
SMILES and InChIs

SMILES:
C(C)(N)c1c(cccc1)F
Canonical SMILES:
CC(c1ccccc1F)N
InChI:
InChI=1S/C8H10FN/c1-6(10)7-4-2-3-5-8(7)9/h2-6H,10H2,1H3
InChIKey:
DIWHJJUFVGEXGS-UHFFFAOYSA-N

Cite this record

CBID:11957 http://www.chembase.cn/molecule-11957.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-fluorophenyl)ethan-1-amine
IUPAC Traditional name
1-(2-fluorophenyl)ethanamine
Synonyms
1-(2-Fluorophenyl)ethylamine
1-(2-Fluorophenyl)ethylamine
2-Fluoro-alpha-methylbenzylamine 97%
CAS Number
74788-44-6
MDL Number
MFCD04038307
PubChem SID
160975264
PubChem CID
2782361

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782361 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2986072  LogD (pH = 7.4) -0.1699238 
Log P 1.6582912  Molar Refractivity 39.1666 cm3
Polarizability 15.180352 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
70.4-73.5°C expand Show data source
Flash Point
70°C expand Show data source
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
Purity
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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