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380430-47-7 molecular structure
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4-fluoro-2-(propan-2-yloxy)aniline hydrochloride

ChemBase ID: 248228
Molecular Formular: C9H13ClFNO
Molecular Mass: 205.6570232
Monoisotopic Mass: 205.06696994
SMILES and InChIs

SMILES:
c1(cc(ccc1N)F)OC(C)C.Cl
Canonical SMILES:
CC(Oc1cc(F)ccc1N)C.Cl
InChI:
InChI=1S/C9H12FNO.ClH/c1-6(2)12-9-5-7(10)3-4-8(9)11;/h3-6H,11H2,1-2H3;1H
InChIKey:
BRZWKQHIDWNMHI-UHFFFAOYSA-N

Cite this record

CBID:248228 http://www.chembase.cn/molecule-248228.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-2-(propan-2-yloxy)aniline hydrochloride
IUPAC Traditional name
4-fluoro-2-isopropoxyaniline hydrochloride
Synonyms
4-fluoro-2-(propan-2-yloxy)aniline hydrochloride
4-FLUORO-2-ISOPROPOXYANILINE HYDROCHLORIDE
CAS Number
380430-47-7
MDL Number
MFCD01632194
PubChem SID
164304138
PubChem CID
44886916

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44886916 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8928299  LogD (pH = 7.4) 1.9026074 
Log P 1.9027336  Molar Refractivity 46.6054 cm3
Polarizability 17.339537 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.376 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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