4-Toluoylacetonitrile - CAS 7391-28-8
Catalog: |
BB034949 |
Product Name: |
4-Toluoylacetonitrile |
CAS: |
7391-28-8 |
Synonyms: |
3-(4-methylphenyl)-3-oxopropanenitrile |
IUPAC Name: | 3-(4-methylphenyl)-3-oxopropanenitrile |
Description: | 4-Toluoylacetonitrile (CAS# 7391-28-8) is a useful research chemical. |
Molecular Weight: | 159.18 |
Molecular Formula: | C10H9NO |
Canonical SMILES: | CC1=CC=C(C=C1)C(=O)CC#N |
InChI: | InChI=1S/C10H9NO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6H2,1H3 |
InChI Key: | AIECDYDQPCANJK-UHFFFAOYSA-N |
Boiling Point: | 318.2 ℃ at 760 mmHg |
Density: | 1.081 g/cm3 |
MDL: | MFCD00067895 |
LogP: | 2.09138 |
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 |
Publication Number | Title | Priority Date |
CN-112812040-A | Amidine acylhydrazone compound and preparation method thereof | 20210106 |
CN-112679381-A | Method for synthesizing beta-ketonitrile and derivative thereof | 20201207 |
US-2021107918-A1 | Novel Thienopyrimidones | 20191015 |
US-11136336-B2 | Thienopyrimidones | 20191015 |
US-2021101901-A1 | Preparation of pyrazolo[3,4-b]pyridines as antimalarials | 20191004 |
Complexity: | 205 |
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: | 40.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.3 |
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