Hydrocinnamoyl chloride - CAS 645-45-4
Catalog: |
BB032499 |
Product Name: |
Hydrocinnamoyl chloride |
CAS: |
645-45-4 |
Synonyms: |
3-phenylpropanoyl chloride |
IUPAC Name: | 3-phenylpropanoyl chloride |
Description: | Hydrocinnamoyl chloride (CAS# 645-45-4) is a derivative of phenylpropionic acid used in the preparation of a wide range of pharmaceutical compounds such as antivirals and antitumor agents. |
Molecular Weight: | 168.62 |
Molecular Formula: | C9H9ClO |
Canonical SMILES: | C1=CC=C(C=C1)CCC(=O)Cl |
InChI: | InChI=1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2 |
InChI Key: | MFEILWXBDBCWKF-UHFFFAOYSA-N |
Boiling Point: | 107 °C (11 torr) |
Melting Point: | -2 °C |
Density: | 1.137 g/cm3 |
Appearance: | Clear colorless to light yellow liquid |
Storage: | Corrosives area. Keep containers tightly closed. Store protected from moisture. Store in a cool, dry area away from incompatible substances. |
MDL: | MFCD00000748 |
LogP: | 2.38460 |
GHS Hazard Statement: | H314 (95.92%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] |
Precautionary Statement: | P260, P261, P264, P271, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P311, P321, P363, P403+P233, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
21580061 | 20091216 | (3aS,7aS)-5-[(S)-3,3,3-Trifluoro-2-meth-oxy-2-phenyl-propano-yl]-2,3,4,5,6,7-hexa-hydro-1H-pyrrolo[3,4-c]pyridin-3(2H)-one monohydrate | Acta crystallographica. Section E, Structure reports online |
19453152 | 20090703 | Asymmetric synthesis, structure, and reactivity of unexpectedly stable spiroepoxy-beta-lactones including facile conversion to tetronic acids: application to (+)-maculalactone A | The Journal of organic chemistry |
Complexity: | 128 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 168.0341926 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 168.0341926 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 17.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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