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2131-57-9 molecular structure
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1-(4-isothiocyanatophenyl)ethan-1-one

ChemBase ID: 8320
Molecular Formular: C9H7NOS
Molecular Mass: 177.22298
Monoisotopic Mass: 177.02483485
SMILES and InChIs

SMILES:
C(=Nc1ccc(C(=O)C)cc1)=S
Canonical SMILES:
S=C=Nc1ccc(cc1)C(=O)C
InChI:
InChI=1S/C9H7NOS/c1-7(11)8-2-4-9(5-3-8)10-6-12/h2-5H,1H3
InChIKey:
KAKXOESNHIUYJT-UHFFFAOYSA-N

Cite this record

CBID:8320 http://www.chembase.cn/molecule-8320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-isothiocyanatophenyl)ethan-1-one
IUPAC Traditional name
1-(4-isothiocyanatophenyl)ethanone
Synonyms
4'-Isothiocyanatoacetophenone
4-Acetylphenyl isothiocyanate
4-Acetylphenyl isothiocyanate
1-(4-isothiocyanatophenyl)ethanone
1-(4-isothiocyanatophenyl)ethan-1-one
4-乙酰苯基异硫氰酸酯
CAS Number
2131-57-9
EC Number
000-000-0
MDL Number
MFCD00041100
Beilstein Number
2207978
PubChem SID
160971627
PubChem CID
242779

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.996623  H Acceptors
H Donor LogD (pH = 5.5) 2.5527177 
LogD (pH = 7.4) 2.5527186  Log P 2.5527186 
Molar Refractivity 53.5237 cm3 Polarizability 19.761887 Å3
Polar Surface Area 29.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
77-79°C expand Show data source
77-81°C expand Show data source
81 - 83°C expand Show data source
Boiling Point
112°C/6mm expand Show data source
112°C/6mm expand Show data source
Hydrophobicity(logP)
3.212 expand Show data source
Storage Warning
IRRITANT, LACHRYMATOR expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
UN2923 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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