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175134-98-2 | Benzonitrile, 3-(1H-pyrrol-1-yl)-
CAS No: 175134-98-2 Catalog No: AG00206F MDL No:MFCD00052877
Product Description
Catalog Number:
AG00206F
Chemical Name:
Benzonitrile, 3-(1H-pyrrol-1-yl)-
CAS Number:
175134-98-2
Molecular Formula:
C11H8N2
Molecular Weight:
168.1946
MDL Number:
MFCD00052877
IUPAC Name:
3-pyrrol-1-ylbenzonitrile
InChI:
InChI=1S/C11H8N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h1-8H
InChI Key:
XXKIAELSMMDZRB-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)n1cccc1
Properties
Complexity:
209
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.069g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
168.199g/mol
Monoisotopic Mass:
168.069g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
28.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| Singlet excited state dipole moments of dual fluorescent N-phenylpyrroles and 4-(dimethylamino)benzonitrile from solvatochromic and thermochromic spectral shifts. | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 20030301 |
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