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710966-54-4 molecular structure
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2-{[(2-fluorophenyl)methyl]sulfanyl}aniline

ChemBase ID: 312594
Molecular Formular: C13H12FNS
Molecular Mass: 233.3044832
Monoisotopic Mass: 233.06744861
SMILES and InChIs

SMILES:
S(Cc1c(F)cccc1)c1c(N)cccc1
Canonical SMILES:
Nc1ccccc1SCc1ccccc1F
InChI:
InChI=1S/C13H12FNS/c14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)15/h1-8H,9,15H2
InChIKey:
AVRBBNGIGYOUHH-UHFFFAOYSA-N

Cite this record

CBID:312594 http://www.chembase.cn/molecule-312594.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(2-fluorophenyl)methyl]sulfanyl}aniline
IUPAC Traditional name
2-{[(2-fluorophenyl)methyl]sulfanyl}aniline
Synonyms
2-[(2-fluorobenzyl)thio]aniline
CAS Number
710966-54-4
MDL Number
MFCD03551768

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.53307  LogD (pH = 7.4) 3.535898 
Log P 3.535934  Molar Refractivity 68.3955 cm3
Polarizability 25.59609 Å3 Polar Surface Area 26.02 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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