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100275-94-3 | 1,4-Benzodioxin, 2,3-dihydro-6-isocyanato-
CAS No: 100275-94-3 Catalog No: AG0001FK MDL No:MFCD02677705
Product Description
Catalog Number:
AG0001FK
Chemical Name:
1,4-Benzodioxin, 2,3-dihydro-6-isocyanato-
CAS Number:
100275-94-3
Molecular Formula:
C9H7NO3
Molecular Weight:
177.1568
MDL Number:
MFCD02677705
IUPAC Name:
6-isocyanato-2,3-dihydro-1,4-benzodioxine
InChI:
InChI=1S/C9H7NO3/c11-6-10-7-1-2-8-9(5-7)13-4-3-12-8/h1-2,5H,3-4H2
InChI Key:
OGVYMEFCSKVNQH-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc2c(c1)OCCO2
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.043g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
177.159g/mol
Monoisotopic Mass:
177.043g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
47.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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