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88975-94-4 | Cyanic acid, 2-(1-cyanoethyl)phenyl ester
CAS No: 88975-94-4 Catalog No: AG0046IS MDL No:
Product Description
Catalog Number:
AG0046IS
Chemical Name:
Cyanic acid, 2-(1-cyanoethyl)phenyl ester
CAS Number:
88975-94-4
Molecular Formula:
C10H8N2O
Molecular Weight:
172.1833
IUPAC Name:
[2-(1-cyanoethyl)phenyl] cyanate
InChI:
InChI=1S/C10H8N2O/c1-8(6-11)9-4-2-3-5-10(9)13-7-12/h2-5,8H,1H3
InChI Key:
LSBRRQCUTZZSCK-UHFFFAOYSA-N
SMILES:
N#COc1ccccc1C(C#N)C
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.064g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.187g/mol
Monoisotopic Mass:
172.064g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
56.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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