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67531-68-4,MFCD00013865
Catalog No.:AA003I58
67531-68-4 | Ethyl 3-isocyanatobenzoate
Pack Size
Purity
Availability
Price(USD)
Quantity
  
1g
96%
1 week  
$68.00   $48.00
- +
5g
96%
1 week  
$115.00   $80.00
- +
25g
96%
1 week  
$258.00   $180.00
- +
  • Technical Information
  • Properties
  • Literature
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  • Q & A
  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA003I58
Chemical Name:
Ethyl 3-isocyanatobenzoate
CAS Number:
67531-68-4
Molecular Formula:
C10H9NO3
Molecular Weight:
191.1834
MDL Number:
MFCD00013865
IUPAC Name:
ethyl 3-isocyanatobenzoate
InChI:
InChI=1S/C10H9NO3/c1-2-14-10(13)8-4-3-5-9(6-8)11-7-12/h3-6H,2H2,1H3
InChI Key:
UPXGGIRFDZENRD-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cccc(c1)N=C=O
Properties
Computed Properties
 
Complexity:
246  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.058g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
191.186g/mol
Monoisotopic Mass:
191.058g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
55.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3  

Synonyms
 
Ethyl 3-isocyanatobenzoate 
67531-68-4 
AC1LBVOK 
AC1Q33WG 
Ethyl 3-isocyanatobenzoate # 
SCHEMBL445504 
CTK5C6293 
DTXSID70343451 
Ethyl 3-isocyanatobenzoate, 97% 
ALBB-007515 
ZINC2560440 
ZX-AN007037 
3-(ethoxycarbonyl)phenyl isocyanate 
7934AE 
SBB048852 
STK504585 
3-isocyanato-benzoic acid ethyl ester 
Benzoicacid,3-isocyanato-,ethyl ester 
AKOS005171681 
MCULE-1262857651 
VZ26095 
Benzoicacid, 3-isocyanato-, ethyl ester 
CC-12667 
3-(ethoxycarbonyl)phenylisocyanate 
3-(Ethoxycarbonyl)phenyl isocyanate, 97% 
DB-055044 
TR-022686 
BB 0260360 
FT-0615924 
R1264 
ST50825317 
A835793 
C-08236 
I01-15557 
3-Carboethoxyphenyl isocyanate 
3- PHENYLISOCYANATE 
C10H9NO3 
3-(Ethoxycarbonyl)phenyl isocyanat 
CID589806 
Benzoic acid, 3-isocyanato-, ethyl ester (9CI) 
3-Carbethoxyphenyl isocyanate 
3-Ethoxycarbonylphenyl isocyanate 
UPXGGIRFDZENRD-UHFFFAOYSA-N 
3-isocyanatobenzoic acid ethyl ester 
MFCD00013865 
Literature
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