4-Methylcinnamic acid, predominantly trans - CAS 1866-39-3
Catalog: |
BB014358 |
Product Name: |
4-Methylcinnamic acid, predominantly trans |
CAS: |
1866-39-3 |
Synonyms: |
3-(p-Tolyl)acrylic acid; 3-(4-methylphenyl)acrylic acid; 3-p-Tolyl-acrylic acid; 2-Propenoic acid, 3-(4-methylphenyl)-; 3-(4-methylphenyl)-2-propenoic acid; p-Methylcinnamic acid |
Related CAS: | 940-61-4 (E-isomer)
|
IUPAC Name: | 3-(4-methylphenyl)prop-2-enoic acid |
Description: | 4-Methylcinnamic acid is used as an intervention catalyst to overcome antifungal resistance, and can improve the efficacy of cell wall-disrupting agents. |
Molecular Weight: | 162.19 |
Molecular Formula: | C10H10O2 |
Canonical SMILES: | CC1=CC=C(C=C1)C=CC(=O)O |
InChI: | InChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3,(H,11,12) |
InChI Key: | RURHILYUWQEGOS-UHFFFAOYSA-N |
Boiling Point: | 300.6±11.0°C at 760 mmHg |
Melting Point: | 198-201°C |
Flash Point: | 206.1°C |
Purity: | ≥95% |
Density: | 1.147 g/cm3 |
Solubility: | Soluble in Chloroform, DMSO, Ethanol |
Appearance: | White fine crystalline powder |
Storage: | Store at RT |
MDL: | MFCD00002697 |
LogP: | 2.09280 |
Stability: | Stable under normal temperatures and pressures. |
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 |
21167710 | 20110501 | Structure-activity relationships of trans-substituted-propenoic acid derivatives on the nicotinic acid receptor HCA2 (GPR109A) | Bioorganic & medicinal chemistry letters |
Complexity: | 176 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 162.068079557 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 162.068079557 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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