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165806-95-1 molecular structure
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1-[(4-fluorophenyl)(isocyano)methanesulfonyl]-4-methylbenzene

ChemBase ID: 66399
Molecular Formular: C15H12FNO2S
Molecular Mass: 289.3246832
Monoisotopic Mass: 289.05727785
SMILES and InChIs

SMILES:
C(c1ccc(cc1)F)(S(=O)(=O)c1ccc(C)cc1)[N+]#[C-]
Canonical SMILES:
[C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)F
InChI:
InChI=1S/C15H12FNO2S/c1-11-3-9-14(10-4-11)20(18,19)15(17-2)12-5-7-13(16)8-6-12/h3-10,15H,1H3
InChIKey:
UXCQPEDHCCJBNL-UHFFFAOYSA-N

Cite this record

CBID:66399 http://www.chembase.cn/molecule-66399.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-fluorophenyl)(isocyano)methanesulfonyl]-4-methylbenzene
1-fluoro-4-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
IUPAC Traditional name
1-[(4-fluorophenyl)(isocyano)methanesulfonyl]-4-methylbenzene
1-fluoro-4-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
Synonyms
a-Tosyl-(4-fluorobenzyl) isocyanide
alpha-Tosyl-(4-chlorobenzyl) isocyanide
(4-Fluorophenyl)(isocyano)methyl 4-methylphenyl sulphone
Alpha-Tosyl-(4-fluorobenzyl) isocyanide
alpha-(p-Toluenesulfonyl)-4-fluorobenzylisonitrile
α-(对甲苯磺酰基)-4-氟苄基异腈
CAS Number
165806-95-1
MDL Number
MFCD03787932
PubChem SID
162032137
PubChem CID
10827289

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.672885  H Acceptors
H Donor LogD (pH = 5.5) 1.6177684 
LogD (pH = 7.4) 1.6177661  Log P 1.6177684 
Molar Refractivity 84.0564 cm3 Polarizability 29.488539 Å3
Polar Surface Area 38.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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