4-Propylbenzoic acid - CAS 2438-05-3
Catalog: |
BB018451 |
Product Name: |
4-Propylbenzoic acid |
CAS: |
2438-05-3 |
Synonyms: |
4-propylbenzoic acid |
IUPAC Name: | 4-propylbenzoic acid |
Description: | 4-Propylbenzoic acid (CAS# 2438-05-3) is a useful research chemical. |
Molecular Weight: | 164.20 |
Molecular Formula: | C10H12O2 |
Canonical SMILES: | CCCC1=CC=C(C=C1)C(=O)O |
InChI: | InChI=1S/C10H12O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3,(H,11,12) |
InChI Key: | ATZHGRNFEFVDDJ-UHFFFAOYSA-N |
Boiling Point: | 285.1 °C / 760 mmHg |
Density: | 1.085 g/cm3 |
Storage: | Sealed in dry. Room temperature. |
MDL: | MFCD00013996 |
LogP: | 2.33730 |
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 |
22206618 | 20120201 | Heterologous expression and mechanistic investigation of a fungal cytochrome P450 (CYP5150A2): involvement of alternative redox partners | Archives of biochemistry and biophysics |
17258462 | 20070301 | 3D-QSAR and molecular docking studies of benzaldehyde thiosemicarbazone, benzaldehyde, benzoic acid, and their derivatives as phenoloxidase inhibitors | Bioorganic & medicinal chemistry |
10329179 | 19990514 | Benzoic acid derivatives induce recovery of catalytic activity in the partially inactive Met208Lys mutant of human glutathione transferase A1-1 | Journal of molecular biology |
Complexity: | 146 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 164.083729621 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 164.083729621 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.4 |
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