2,4-Di-tert-butylphenol - CAS 96-76-4
Catalog: |
BB042001 |
Product Name: |
2,4-Di-tert-butylphenol |
CAS: |
96-76-4 |
Synonyms: |
2,4-ditert-butylphenol |
IUPAC Name: | 2,4-ditert-butylphenol |
Description: | 2,4-Di-tert-butylphenol (CAS# 96-76-4) is a novel selective progesterone steroid receptor modulator. |
Molecular Weight: | 206.32 |
Molecular Formula: | C14H22O |
Canonical SMILES: | CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C |
InChI: | InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3 |
InChI Key: | ICKWICRCANNIBI-UHFFFAOYSA-N |
Boiling Point: | 264 °C |
Melting Point: | 54-59 °C |
Purity: | 97+ % |
Density: | 0.932 g/cm3 |
Solubility: | In water, 35 mg/L at 25 °C |
Appearance: | Light yellow crystals |
Storage: | Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
Decomposition: | When heated to decomposition it emits acrid smoke and fumes |
MDL: | MFCD00008828 |
LogP: | 3.98720 |
Stability: | Stable under recommended storage conditions |
Vapor Pressure: | 0.0075 [mmHg] |
GHS Hazard Statement: | H302 (37.31%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P260, P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P314, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
33352258 | 20210301 | In vitro screening for chemical inhibition of the iodide recycling enzyme, iodotyrosine deiodinase | Toxicology in vitro : an international journal published in association with BIBRA |
31127318 | 20191201 | Insights into the activation mechanism of human estrogen-related receptor γ by environmental endocrine disruptors | Cellular and molecular life sciences : CMLS |
30945539 | 20190617 | Differential Activation of TRPA1 by Diesel Exhaust Particles: Relationships between Chemical Composition, Potency, and Lung Toxicity | Chemical research in toxicology |
29658714 | 20180521 | Activation of TRPV3 by Wood Smoke Particles and Roles in Pneumotoxicity | Chemical research in toxicology |
22563881 | 20120801 | The volatile-producing Flavobacterium johnsoniae strain GSE09 shows biocontrol activity against Phytophthora capsici in pepper | Journal of applied microbiology |
Complexity: | 206 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 206.167065321 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 206.167065321 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 20.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.9 |
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