3-(4-Methylphenyl)benzaldehyde - CAS 116470-54-3
Catalog: |
BB003756 |
Product Name: |
3-(4-Methylphenyl)benzaldehyde |
CAS: |
116470-54-3 |
Synonyms: |
3-(4-methylphenyl)benzaldehyde |
IUPAC Name: | 3-(4-methylphenyl)benzaldehyde |
Description: | 3-(4-Methylphenyl)benzaldehyde (CAS# 116470-54-3) is a reagent used in the preparation of (oxo)pyrimidinecarboxylic acid ester derivatives as sodium iodide symporter inhibitors. |
Molecular Weight: | 196.24 |
Molecular Formula: | C14H12O |
Canonical SMILES: | CC1=CC=C(C=C1)C2=CC(=CC=C2)C=O |
InChI: | InChI=1S/C14H12O/c1-11-5-7-13(8-6-11)14-4-2-3-12(9-14)10-15/h2-10H,1H3 |
InChI Key: | VEEXIHQTCQUWED-UHFFFAOYSA-N |
Boiling Point: | 342.7 °C at 760 mmHg |
Purity: | 95 % |
Density: | 1.0758 g/mL at 25 °C |
Appearance: | Colorless to yellow liquid |
MDL: | MFCD03424625 |
LogP: | 3.47450 |
GHS Hazard Statement: | H302 (97.44%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-10287230-B2 | Selective aerobic oxidation of dimethylbiphenyls | 20161222 |
US-2018179141-A1 | Selective aerobic oxidation of dimethylbiphenyls | 20161222 |
EP-3426638-A1 | Inhibitors of indoleamine 2,3-dioxygenase | 20160309 |
EP-3426638-B1 | Inhibitors of indoleamine 2,3-dioxygenase | 20160309 |
US-2019055213-A1 | Inhibitors of indoleamine 2,3-dioxygenase | 20160309 |
Complexity: | 203 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 196.088815002 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 196.088815002 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 17.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.4 |
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