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113512-71-3 molecular structure
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5-amino-2,4-difluorophenol

ChemBase ID: 40539
Molecular Formular: C6H5F2NO
Molecular Mass: 145.1068064
Monoisotopic Mass: 145.03392023
SMILES and InChIs

SMILES:
c1c(c(cc(c1F)O)N)F
Canonical SMILES:
Nc1cc(O)c(cc1F)F
InChI:
InChI=1S/C6H5F2NO/c7-3-1-4(8)6(10)2-5(3)9/h1-2,10H,9H2
InChIKey:
CXADAFQCFSVRGN-UHFFFAOYSA-N

Cite this record

CBID:40539 http://www.chembase.cn/molecule-40539.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-2,4-difluorophenol
IUPAC Traditional name
5-amino-2,4-difluorophenol
Synonyms
2,4-Difluoro-5-hydroxyaniline
5-Amino-2,4-difluorophenol
5-Amino-2,4-difluorophenol
5-Amino-2,4-difluorobenzenol
5-氨基-2,4-二氟苯酚
CAS Number
113512-71-3
MDL Number
MFCD04973718
PubChem SID
162045302
PubChem CID
2782999

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.396704  H Acceptors
H Donor LogD (pH = 5.5) 1.1255668 
LogD (pH = 7.4) 1.0847775  Log P 1.1261584 
Molar Refractivity 33.1721 cm3 Polarizability 11.62194 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
177(dec.)°C expand Show data source
189 - 190 °C expand Show data source
189-190°C expand Show data source
ca 177°C dec. expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H311-H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P361-P405-P501A expand Show data source
Purity
>95% expand Show data source
>97% 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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