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24933-58-2 molecular structure
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2-[(difluoromethyl)sulfanyl]aniline hydrochloride

ChemBase ID: 239360
Molecular Formular: C7H8ClF2NS
Molecular Mass: 211.6599264
Monoisotopic Mass: 211.00340438
SMILES and InChIs

SMILES:
S(C(F)F)c1c(N)cccc1.Cl
Canonical SMILES:
FC(Sc1ccccc1N)F.Cl
InChI:
InChI=1S/C7H7F2NS.ClH/c8-7(9)11-6-4-2-1-3-5(6)10;/h1-4,7H,10H2;1H
InChIKey:
BITYAQYGHLXKMO-UHFFFAOYSA-N

Cite this record

CBID:239360 http://www.chembase.cn/molecule-239360.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(difluoromethyl)sulfanyl]aniline hydrochloride
IUPAC Traditional name
2-[(difluoromethyl)sulfanyl]aniline hydrochloride
Synonyms
2-[(difluoromethyl)thio]aniline hydrochloride
CAS Number
24933-58-2
MDL Number
MFCD06673125
PubChem SID
164295270
PubChem CID
16247445

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11001 external link Add to cart Please log in.
Data Source Data ID
PubChem 16247445 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.831234  LogD (pH = 7.4) 2.8320801 
Log P 2.8320909  Molar Refractivity 43.6951 cm3
Polarizability 15.838058 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
190 - 192°C expand Show data source
Hydrophobicity(logP)
1.92 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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