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1016-19-9,MFCD00013861
Catalog No.:AA0004VI
1016-19-9 | 3,4,5-Trimethoxyphenyl isocyanate
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Technical Information
Catalog Number:
AA0004VI
Chemical Name:
3,4,5-Trimethoxyphenyl isocyanate
CAS Number:
1016-19-9
Molecular Formula:
C10H11NO4
Molecular Weight:
209.1986
MDL Number:
MFCD00013861
IUPAC Name:
5-isocyanato-1,2,3-trimethoxybenzene
InChI:
InChI=1S/C10H11NO4/c1-13-8-4-7(11-6-12)5-9(14-2)10(8)15-3/h4-5H,1-3H3
InChI Key:
MJJXWPHZDBIHIM-UHFFFAOYSA-N
SMILES:
O=C=Nc1cc(OC)c(c(c1)OC)OC
Properties
Computed Properties
 
Complexity:
226  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
209.069g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
209.201g/mol
Monoisotopic Mass:
209.069g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
57.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6  

Synonyms
 
3,4,5-Trimethoxyphenyl isocyanate 
1016-19-9 
SCHEMBL374491 
CTK3J6021 
3,4,5-trimethoxyphenylisocyanate 
DTXSID50333714 
3,4,5-Trimetoxyphenyl ispcyanate 
ALBB-007527 
ZINC2560438 
ZX-AN007049 
3, 4, 5-trimethoxyphenylisocyanate 
3,4,5-trimethoxy-isocyanato benzene 
5-Isocyanato-1,2,3-trimethoxybenzene 
7400AC 
MFCD00013861 
SBB048858 
STK501316 
AKOS000167586 
CHM0022618 
MCULE-9024017711 
RTR-000406 
5-isocyanato-1,2,3-trimethoxy-benzene 
3,4,5-Trimethoxyphenyl isocyanate, 97% 
3,4,5-Trimethoxyphenyl cyanate 
5-Isocyanato-1,2,3-trimethoxybenzene # 
BP-12566 
OR322068 
3,4,5-TRIMETHOXY PHENYL ISOCYANATE 
AB1002623 
TR-000406 
BB 0254498 
FT-0614172 
R1262 
ST50825578 
MJJXWPHZDBIHIM-UHFFFAOYSA-N 
C-51591 
J-000451 
I01-15543 
F2160-0005 
InChI=1/C10H11NO4/c1-13-8-4-7(11-6-12)5-9(14-2)10(8)15-3/h4-5H,1-3H 
null 
C10H11NO4 
CID517766 
ZINC02560438 
3,4,5-trimethoxybenzenisocyanate 
AC1LAPBT 
ACMC-20ang3 
Benzene, 5-isocyanato-1,2,3-trimethoxy- 
AC1Q47QD 
Literature
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