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115551-33-2 molecular structure
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6-amino-2,3-difluorophenol

ChemBase ID: 98643
Molecular Formular: C6H5F2NO
Molecular Mass: 145.1068064
Monoisotopic Mass: 145.03392023
SMILES and InChIs

SMILES:
Nc1ccc(c(c1O)F)F
Canonical SMILES:
Nc1ccc(c(c1O)F)F
InChI:
InChI=1S/C6H5F2NO/c7-3-1-2-4(9)6(10)5(3)8/h1-2,10H,9H2
InChIKey:
KRURHZHJEDNBCM-UHFFFAOYSA-N

Cite this record

CBID:98643 http://www.chembase.cn/molecule-98643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-2,3-difluorophenol
IUPAC Traditional name
6-amino-2,3-difluorophenol
Synonyms
3,4-Difluoro-2-hydroxyaniline
6-Amino-2,3-difluorophenol
CAS Number
115551-33-2
MDL Number
MFCD03094310
PubChem SID
162085029
PubChem CID
2778441

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2778441 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.407479  H Acceptors
H Donor LogD (pH = 5.5) 1.1241711 
LogD (pH = 7.4) 1.0856757  Log P 1.1261584 
Molar Refractivity 33.1721 cm3 Polarizability 11.619952 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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