3-Propanoylbenzonitrile - CAS 50916-34-2
Catalog: |
BB072676 |
Product Name: |
3-Propanoylbenzonitrile |
CAS: |
50916-34-2 |
Synonyms: |
3-Propanoylbenzonitrile; 3-Propionyl-benzonitrile; 1-(3-Cyanophenyl)propan-1-one |
IUPAC Name: | 3-propanoylbenzonitrile |
Molecular Weight: | 159.18 |
Molecular Formula: | C10H9NO |
Canonical SMILES: | CCC(=O)C1=CC=CC(=C1)C#N |
InChI: | InChI=1S/C10H9NO/c1-2-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2H2,1H3 |
InChI Key: | RQNDMQXNIOALFA-UHFFFAOYSA-N |
Melting Point: | 54.8 - 55.3°C |
Solubility: | Chloroform (Slightly), Methanol (Slightly) |
Appearance: | White to Off-White Solid |
Storage: | -20°C |
Complexity: | 213 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 159.068413911 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 159.068413911 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 40.9Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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