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121565-68-2 | Benzoic acid, 4-isocyanato-, 4-isocyanato-3-methylphenyl ester
CAS No: 121565-68-2 Catalog No: AG0015AA MDL No:
Product Description
Catalog Number:
AG0015AA
Chemical Name:
Benzoic acid, 4-isocyanato-, 4-isocyanato-3-methylphenyl ester
CAS Number:
121565-68-2
Molecular Formula:
C16H10N2O4
Molecular Weight:
294.2616
IUPAC Name:
(4-isocyanato-3-methylphenyl) 4-isocyanatobenzoate
InChI:
InChI=1S/C16H10N2O4/c1-11-8-14(6-7-15(11)18-10-20)22-16(21)12-2-4-13(5-3-12)17-9-19/h2-8H,1H3
InChI Key:
MHNXKJPVFDHCPU-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc(cc1)C(=O)Oc1ccc(c(c1)C)N=C=O
Properties
Complexity:
486
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.064g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
294.266g/mol
Monoisotopic Mass:
294.064g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
85.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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