3-Chlorobenzaldehyde - CAS 587-04-2
Catalog: |
BB030136 |
Product Name: |
3-Chlorobenzaldehyde |
CAS: |
587-04-2 |
Synonyms: |
3-chlorobenzaldehyde |
IUPAC Name: | 3-chlorobenzaldehyde |
Description: | 3-Chlorobenzaldehyde (CAS# 587-04-2) is a chemical reagent used in the synthesis of y-butyrolactones. Also used in the synthesis of chalcones and flavonoids with inhibitory activity towards Tuberculosis. |
Molecular Weight: | 140.57 |
Molecular Formula: | C7H5ClO |
Canonical SMILES: | C1=CC(=CC(=C1)Cl)C=O |
InChI: | InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H |
InChI Key: | SRWILAKSARHZPR-UHFFFAOYSA-N |
Boiling Point: | 213-215 °C |
Purity: | 97 % |
Density: | 1.241 g/cm3 |
Appearance: | Clear colourless to light yellow liquid |
MDL: | MFCD00003350 |
LogP: | 2.15250 |
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 |
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PMID | Publication Date | Title | Journal |
22058783 | 20111001 | rac-3,9-Bis(3-chloro-phen-yl)-2,4,8,10-tetra-oxaspiro-[5.5]undeca-ne | Acta crystallographica. Section E, Structure reports online |
21837079 | 20110701 | 1-[(3-Chloro-phen-yl)(morpholin-4-yl)-meth-yl]naphthalen-2-ol | Acta crystallographica. Section E, Structure reports online |
21754804 | 20110601 | Dimethyl 2-(3-chloro-phen-yl)-6-hy-droxy-6-methyl-4-(methyl-amino)-cyclo-hex-3-ene-1,3-dicarboxyl-ate | Acta crystallographica. Section E, Structure reports online |
21754515 | 20110501 | (E)-1-{4-[(E)-3-Chloro-benzyl-idene-amino]-phen-yl}-3-(3-chloro-phen-yl)prop-2-en-1-one | Acta crystallographica. Section E, Structure reports online |
21375334 | 20110414 | Design, synthesis, and structure-activity relationship exploration of 1-substituted 4-aroyl-3-hydroxy-5-phenyl-1H-pyrrol-2(5H)-one analogues as inhibitors of the annexin A2-S100A10 protein interaction | Journal of medicinal chemistry |
Complexity: | 103 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 140.0028925 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 140.0028925 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 17.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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