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53981-25-2 molecular structure
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2-amino-6-fluorophenol

ChemBase ID: 68053
Molecular Formular: C6H6FNO
Molecular Mass: 127.1163432
Monoisotopic Mass: 127.04334204
SMILES and InChIs

SMILES:
c1(c(cccc1F)N)O
Canonical SMILES:
Oc1c(N)cccc1F
InChI:
InChI=1S/C6H6FNO/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,8H2
InChIKey:
MDIAVSZFIQWYST-UHFFFAOYSA-N

Cite this record

CBID:68053 http://www.chembase.cn/molecule-68053.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-6-fluorophenol
IUPAC Traditional name
2-amino-6-fluorophenol
Synonyms
6-Fluoro-2-aminophenol
6-Fluoro-2-aminophenol
2-Amino-6-fluorophenol
2-Amino-6-fluorophenol
3-Fluoro-2-hydroxyaniline 97%
CAS Number
53981-25-2
MDL Number
MFCD08532465
PubChem SID
162033785
PubChem CID
643562

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.365749  H Acceptors
H Donor LogD (pH = 5.5) 0.9798336 
LogD (pH = 7.4) 0.9787389  Log P 0.9834565 
Molar Refractivity 32.9557 cm3 Polarizability 11.7886915 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A609590 external link
A metabolite of halogenated aniline.

REFERENCES

REFERENCES

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  • • Cnubben, N.H.P., et al.: Biochem. Pharmacol., 49, 1235 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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