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100005-79-6 | Benzonitrile, 4-(2-thienylmethyl)-
CAS No: 100005-79-6 Catalog No: AG00009V MDL No:MFCD11055265
Product Description
Catalog Number:
AG00009V
Chemical Name:
Benzonitrile, 4-(2-thienylmethyl)-
CAS Number:
100005-79-6
Molecular Formula:
C12H9NS
Molecular Weight:
199.2716
MDL Number:
MFCD11055265
IUPAC Name:
4-(thiophen-2-ylmethyl)benzonitrile
InChI:
InChI=1S/C12H9NS/c13-9-11-5-3-10(4-6-11)8-12-2-1-7-14-12/h1-7H,8H2
InChI Key:
UOUAHMYNBFMCHY-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)Cc1cccs1
Properties
Complexity:
222
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
199.046g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
199.271g/mol
Monoisotopic Mass:
199.046g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
52A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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