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3125-71-1,MFCD00041081
Catalog No.:AA003IQP
3125-71-1 | 3-Acetylphenyl isothiocyanate
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Purity
Availability
Price(USD)
Quantity
  
1g
95%
in stock  
$127.00   $89.00
- +
5g
95%
in stock  
$139.00   $98.00
- +
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Technical Information
Catalog Number:
AA003IQP
Chemical Name:
3-Acetylphenyl isothiocyanate
CAS Number:
3125-71-1
Molecular Formula:
C9H7NOS
Molecular Weight:
177.2230
MDL Number:
MFCD00041081
IUPAC Name:
1-(3-isothiocyanatophenyl)ethanone
InChI:
InChI=1S/C9H7NOS/c1-7(11)8-3-2-4-9(5-8)10-6-12/h2-5H,1H3
InChI Key:
RGANVWCPAAIVNN-UHFFFAOYSA-N
SMILES:
S=C=Nc1cccc(c1)C(=O)C
Properties
Computed Properties
 
Complexity:
221  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.025g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
177.221g/mol
Monoisotopic Mass:
177.025g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
61.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1  

Synonyms
 
3-Acetylphenyl Isothiocyanate 
3125-71-1 
AC1Q1JVM 
3'-Isothiocyanatoacetophenone 
SCHEMBL2831122 
CTK4G6661 
DTXSID00334377 
ALBB-003062 
BB_SC-01830 
ZINC2168492 
ZX-AN003042 
ZX-AT010414 
1-(3-Isothiocyanatophenyl)ethanone 
3-methylcarbonylphenyl isothiocyanate 
9873AD 
BBL010003 
FCH919216 
MFCD00041081 
OR1515 
SBB046977 
STK500355 
1-(3-Isothiocyanatophenyl)ethanone # 
AKOS003344634 
3-Acetylphenylisothiocyanate 
Ethanone,1-(3-isothiocyanatophenyl)- 
ACM3125711 
MCULE-2344491988 
3-Acetylphenyl isothiocyanate, AldrichCPR 
DB-022172 
TR-013301 
FT-0614889 
R1696 
ST50825100 
125A711 
RGANVWCPAAIVNN-UHFFFAOYSA-N 
A820773 
I09-4087 
J-802107 
3'-Isothiocyanatoacetophenone C9H7NOS 177.23 ca 24 degrees 135-136 degrees /2mm >110 degrees (230 degrees F) 1.6480 3125-71-1 MFCD00041081 UN2923 8 N 
C9H7NOS 
5,5-Dibromobarbituric acid 
CID520515 
1-(3-isothiocyanato-phenyl)-ethanone 
1-(3-isothiocyanatophenyl)ethan-1-one 
3-acetylbenzenisothiocyanate 
ACMC-20anak 
AC1LAUE0 
Literature
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