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24933-60-6 molecular structure
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4-[(difluoromethyl)sulfanyl]aniline

ChemBase ID: 96789
Molecular Formular: C7H7F2NS
Molecular Mass: 175.1989864
Monoisotopic Mass: 175.02672667
SMILES and InChIs

SMILES:
Nc1ccc(cc1)SC(F)F
Canonical SMILES:
FC(Sc1ccc(cc1)N)F
InChI:
InChI=1S/C7H7F2NS/c8-7(9)11-6-3-1-5(10)2-4-6/h1-4,7H,10H2
InChIKey:
ODJCIHKBMUREOC-UHFFFAOYSA-N

Cite this record

CBID:96789 http://www.chembase.cn/molecule-96789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(difluoromethyl)sulfanyl]aniline
IUPAC Traditional name
4-[(difluoromethyl)sulfanyl]aniline
Synonyms
4-(Difluoromethylsulphanyl)phenylamine
4-Aminophenyl difluoromethyl sulphide
4-(Difluoromethylthio)aniline 98%
4-Difluoromethylsulfanyl-phenylamine
CAS Number
24933-60-6
MDL Number
MFCD01074361
PubChem SID
162083437
PubChem CID
3689135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3689135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8246744  LogD (pH = 7.4) 2.8319967 
Log P 2.8320909  Molar Refractivity 43.6951 cm3
Polarizability 15.833635 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)
Boiling Point
64°C expand Show data source
Hydrophobicity(logP)
1.92 expand Show data source
Storage Warning
Toxic 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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