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43092-84-8 molecular structure
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2-{[(4-chlorophenyl)methyl]sulfanyl}aniline

ChemBase ID: 311246
Molecular Formular: C13H12ClNS
Molecular Mass: 249.75908
Monoisotopic Mass: 249.03789807
SMILES and InChIs

SMILES:
S(c1c(N)cccc1)Cc1ccc(Cl)cc1
Canonical SMILES:
Clc1ccc(cc1)CSc1ccccc1N
InChI:
InChI=1S/C13H12ClNS/c14-11-7-5-10(6-8-11)9-16-13-4-2-1-3-12(13)15/h1-8H,9,15H2
InChIKey:
ICMGQEPYBCOVEA-UHFFFAOYSA-N

Cite this record

CBID:311246 http://www.chembase.cn/molecule-311246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(4-chlorophenyl)methyl]sulfanyl}aniline
IUPAC Traditional name
2-{[(4-chlorophenyl)methyl]sulfanyl}aniline
Synonyms
2-[(4-chlorobenzyl)thio]aniline
CAS Number
43092-84-8
MDL Number
MFCD02152597

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9944265  LogD (pH = 7.4) 3.9972408 
Log P 3.9972768  Molar Refractivity 72.9839 cm3
Polarizability 27.814444 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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