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3288-04-8,MFCD00011675
Catalog No.:AA003HHM
3288-04-8 | 2-METHOXYPHENYL ISOTHIOCYANATE
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA003HHM
Chemical Name:
2-METHOXYPHENYL ISOTHIOCYANATE
CAS Number:
3288-04-8
Molecular Formula:
C8H7NOS
Molecular Weight:
165.2123
MDL Number:
MFCD00011675
IUPAC Name:
1-isothiocyanato-2-methoxybenzene
InChI:
InChI=1S/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,1H3
InChI Key:
QKAOOWJWWKWWOZ-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccccc1OC
Properties
Computed Properties
 
Complexity:
166  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
165.025g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
165.21g/mol
Monoisotopic Mass:
165.025g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
53.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3  

Synonyms
 
2-Methoxyphenyl isothiocyanate 
3288-04-8 
ZERO/008131 
AC1LAUHK 
ACMC-1COQU 
o-Methoxyphenylisothiocyanat 
SCHEMBL331765 
AC1Q459H 
orthomethoxyphenyl isothiocyanate 
CTK4G9489 
DTXSID10334404 
HMS1785K11 
1-Isothiocyanato-2-methoxybenzene 
ZINC167269 
2-isothiocyanato-1-methoxy-benzene 
1-Isothiocyanato-2-methoxybenzene # 
2-Methoxyphenyl isothiocyanate, 98% 
ANW-13814 
BBL027787 
Benzene,1-isothiocyanato-2-methoxy- 
SBB002730 
STL358505 
AKOS000212243 
2-METHOXYPHENylisoTHIOCYANATE 
MCULE-7716887377 
BP-10889 
SC-48514 
DB-021305 
TR-013798 
FT-0608829 
I0512 
ST50824880 
Z-0146 
I09-2722 
Benzene, 1-isothiocyanato-2-methoxy- 
J-802093 
F1915-0002 
4-Chlorophenyl isothiocyanate 
CID520599 
MFCD00011675 
MFCD00051743 
o-Methoxyphenyl isothiocyanate 
QKAOOWJWWKWWOZ-UHFFFAOYSA-N 
1-isothiocyanato-2-methoxy-benzene 
Isothiocyanic Acid 2-Methoxyphenyl Ester 
2-methoxybenzenisothiocyanate 
Literature

Title: 2-Methoxyphenyl isocyanate and 2-Methoxyphenyl isothiocyanate: conformers, vibration structure and multiplet Fermi resonance.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120601

Title: Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.

Journal: Bioorganic & medicinal chemistry letters 20101101

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