2-acetylbenzenecarbonitrile - CAS 91054-33-0
Catalog:
BB040032
Product Name:
2-acetylbenzenecarbonitrile
CAS:
91054-33-0
Synonyms:
Benzonitrile, acetyl-; 2-Acetyl-benzonitrile
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BB040032
25 g
$398
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IUPAC Name: 2-acetylbenzonitrile
Description: 2-acetylbenzenecarbonitrile is a useful research chemical.
Molecular Weight: 145.16
Molecular Formula: C9H7NO
Canonical SMILES: CC(=O)C1=CC=CC=C1C#N
InChI: InChI=1S/C9H7NO/c1-7(11)9-5-3-2-4-8(9)6-10/h2-5H,1H3
InChI Key: UZSGWJQJDLCCFN-UHFFFAOYSA-N
Boiling Point: 285.1 °C at 760 mmHg
Melting Point: 46-48°C
Purity: 95 %
Density: 1.11 g/cm3
Appearance: Solid
MDL: MFCD00272571
LogP: 1.76088
GHS Hazard Statement: H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement: P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word: Warning
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PMID Publication Date Title Journal
22502529 20120414 Intramolecular vibrational coupling contribution to temperature dependence of vibrational mode frequencies The Journal of chemical physics
21859144 20110929 Structure dependent energy transport: relaxation-assisted 2DIR measurements and theoretical studies The journal of physical chemistry. B
Complexity: 201
Compound Is Canonicalized: Yes
Covalently-Bonded Unit Count: 1
Defined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Exact Mass: 145.052763847
Formal Charge: 0
Heavy Atom Count: 11
Hydrogen Bond Acceptor Count: 2
Hydrogen Bond Donor Count: 0
Isotope Atom Count: 0
Monoisotopic Mass: 145.052763847
Rotatable Bond Count: 1
Topological Polar Surface Area: 40.9 Å2
Undefined Atom Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
XLogP3: 1.2
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