(Benzene-1,3,5-triyl)triacetonitrile - CAS 80935-59-7
Catalog:
BB042404
Product Name:
(Benzene-1,3,5-triyl)triacetonitrile
CAS:
80935-59-7
Synonyms:
1,3,5-Benzenetriacetonitrile; 1,3,5-Benzenetrisacetonitrile
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BB042404
500 mg
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IUPAC Name: 2-[3,5-bis(cyanomethyl)phenyl]acetonitrile
Description: (Benzene-1,3,5-triyl)triacetonitrile (CAS# 80935-59-7 ) is a useful research chemical.
Molecular Weight: 195.22
Molecular Formula: C12H9N3
Canonical SMILES: C1=C(C=C(C=C1CC#N)CC#N)CC#N
InChI: InChI=1S/C12H9N3/c13-4-1-10-7-11(2-5-14)9-12(8-10)3-6-15/h7-9H,1-3H2
InChI Key: QEIMSNKURDQYSE-UHFFFAOYSA-N
Purity: 98%
Precautionary Statement: P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
Signal Word: Danger
Complexity: 276
Compound Is Canonicalized: Yes
Covalently-Bonded Unit Count: 1
Defined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Exact Mass: 195.0796473
Formal Charge: 0
Heavy Atom Count: 15
Hydrogen Bond Acceptor Count: 3
Hydrogen Bond Donor Count: 0
Isotope Atom Count: 0
Monoisotopic Mass: 195.0796473
Rotatable Bond Count: 3
Topological Polar Surface Area: 71.4
Undefined Atom Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
XLogP3: 0.9
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