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15178-48-0 molecular structure
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4-amino-3-fluorobenzene-1-thiol

ChemBase ID: 44365
Molecular Formular: C6H6FNS
Molecular Mass: 143.1819432
Monoisotopic Mass: 143.02049842
SMILES and InChIs

SMILES:
c1(cc(S)ccc1N)F
Canonical SMILES:
Sc1ccc(c(c1)F)N
InChI:
InChI=1S/C6H6FNS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2
InChIKey:
MAOWDGRYXPTHRM-UHFFFAOYSA-N

Cite this record

CBID:44365 http://www.chembase.cn/molecule-44365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-3-fluorobenzene-1-thiol
IUPAC Traditional name
4-amino-3-fluorobenzenethiol
Synonyms
4-Amino-3-fluorobenzenethiol
2-Fluoro-4-thioaniline
4-Amino-3-fluorobenzenethiol
4-Amino-3-fluorothiophenol
CAS Number
15178-48-0
MDL Number
MFCD09835280
PubChem SID
162049128
PubChem CID
14517551

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14517551 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.704003  H Acceptors
H Donor LogD (pH = 5.5) 1.1934775 
LogD (pH = 7.4) 0.1374413  Log P 1.380229 
Molar Refractivity 38.9846 cm3 Polarizability 14.176534 Å3
Polar Surface Area 26.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
LMS °C expand Show data source
Storage Condition
Store under N2 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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