4-(4-Chlorophenyl)-3-buten-2-one - CAS 3160-40-5
Catalog: |
BB020997 |
Product Name: |
4-(4-Chlorophenyl)-3-buten-2-one |
CAS: |
3160-40-5 |
Synonyms: |
(E)-4-(4-chlorophenyl)but-3-en-2-one |
IUPAC Name: | (E)-4-(4-chlorophenyl)but-3-en-2-one |
Description: | 4-(4-Chlorophenyl)-3-buten-2-one (CAS# 3160-40-5) is a useful research chemical. |
Molecular Weight: | 180.63 |
Molecular Formula: | C10H9ClO |
Canonical SMILES: | CC(=O)C=CC1=CC=C(C=C1)Cl |
InChI: | InChI=1S/C10H9ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3/b3-2+ |
InChI Key: | UUKRKWJGNHNTRG-NSCUHMNNSA-N |
Boiling Point: | 145-147 °C / 5 mmHg |
Density: | 1.157 g/cm3 |
MDL: | MFCD00018790 |
LogP: | 2.94220 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113304129-A | Application of mono-ketene monocarbonyl curcumin analogue in preparing antioxidant drugs | 20210616 |
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PMID | Publication Date | Title | Journal |
12161116 | 20020902 | Quantum chemical- and 3-D-QSAR (CoMFA) studies of benzalacetones and 1,1,1-trifluoro-4-phenyl-3-buten-2-ones | Bioorganic & medicinal chemistry letters |
Complexity: | 178 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 180.0341926 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 180.0341926 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 17.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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