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119694-59-6 | 5,6-Isobenzofurandicarbonitrile, 4,5,6,7-tetrahydro-, trans- (9CI)
CAS No: 119694-59-6 Catalog No: AG000PGB MDL No:
Product Description
Catalog Number:
AG000PGB
Chemical Name:
5,6-Isobenzofurandicarbonitrile, 4,5,6,7-tetrahydro-, trans- (9CI)
CAS Number:
119694-59-6
Molecular Formula:
C10H8N2O
Molecular Weight:
172.1833
IUPAC Name:
(5R,6R)-4,5,6,7-tetrahydro-2-benzofuran-5,6-dicarbonitrile
InChI:
InChI=1S/C10H8N2O/c11-3-7-1-9-5-13-6-10(9)2-8(7)4-12/h5-8H,1-2H2/t7-,8-/m0/s1
InChI Key:
BKYSQTKBWOCLTC-YUMQZZPRSA-N
SMILES:
N#C[C@@H]1Cc2cocc2C[C@H]1C#N
Properties
Complexity:
265
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
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:
0
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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