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84478-72-8 molecular structure
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5-amino-2-chloro-4-fluorophenol

ChemBase ID: 40037
Molecular Formular: C6H5ClFNO
Molecular Mass: 161.5614032
Monoisotopic Mass: 161.00436969
SMILES and InChIs

SMILES:
c1c(c(cc(c1Cl)O)N)F
Canonical SMILES:
Fc1cc(Cl)c(cc1N)O
InChI:
InChI=1S/C6H5ClFNO/c7-3-1-4(8)5(9)2-6(3)10/h1-2,10H,9H2
InChIKey:
AFZLCOLNTRPSIF-UHFFFAOYSA-N

Cite this record

CBID:40037 http://www.chembase.cn/molecule-40037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-2-chloro-4-fluorophenol
IUPAC Traditional name
5-amino-2-chloro-4-fluorophenol
Synonyms
5-Amino-2-chloro-4-fluorophenol
4-Chloro-2-fluoro-5-hydroxyaniline
5-amino-2-chloro-4-fluorobenzenol
CAS Number
84478-72-8
MDL Number
MFCD00055622
PubChem SID
162044800
PubChem CID
158654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 158654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.896053  H Acceptors
H Donor LogD (pH = 5.5) 1.5857425 
LogD (pH = 7.4) 1.4681321  Log P 1.5875012 
Molar Refractivity 37.7605 cm3 Polarizability 13.762282 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
157 - 160 °C expand Show data source
157-160°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
>95% expand Show data source
>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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