1,6-Dimethylnaphthalene - CAS 575-43-9
Catalog: |
BB029745 |
Product Name: |
1,6-Dimethylnaphthalene |
CAS: |
575-43-9 |
Synonyms: |
1,6-dimethylnaphthalene |
IUPAC Name: | 1,6-dimethylnaphthalene |
Description: | 1,6-Dimethylnaphthalene (CAS# 575-43-9) is a polycyclic aromatic hydrocarbon (PAH) that can be found in biosolids, treated sewage sludge, and has shown induction of hepatic CYP1A protein and DNA damage on pimephales promelas. |
Molecular Weight: | 156.22 |
Molecular Formula: | C12H12 |
Canonical SMILES: | CC1=CC2=C(C=C1)C(=CC=C2)C |
InChI: | InChI=1S/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3 |
InChI Key: | CBMXCNPQDUJNHT-UHFFFAOYSA-N |
Boiling Point: | 265-266 °C (lit.) |
Melting Point: | -17--16 °C (lit.) |
Flash Point: | greater than 230 °F |
Purity: | 95 % |
Density: | 1.001 g/cm3 |
Appearance: | Clear pale yellow liquid. |
Decomposition: | When heated to decomposition it emits toxic fumes of carbon monoxide and carbon dioxide |
MDL: | MFCD00004039 |
LogP: | 3.45660 |
Stability: | This chemical is stable under normal laboratory conditions. Solutions of this chemical in water, Dmso, 95% ethanol or acetone should be stable for 24 hours under normal lab conditions |
Vapor Pressure: | 0.01 [mmHg] |
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PMID | Publication Date | Title | Journal |
19110342 | 20090501 | Exploring QSAR and QAAR for inhibitors of cytochrome P450 2A6 and 2A5 enzymes using GFA and G/PLS techniques | European journal of medicinal chemistry |
16497524 | 20061101 | Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods | Journal of molecular graphics & modelling |
16082960 | 20050715 | Reactions of chlorine atoms with a series of aromatic hydrocarbons | Environmental science & technology |
15916432 | 20050602 | Predictive three-dimensional quantitative structure-activity relationship of cytochrome P450 1A2 inhibitors | Journal of medicinal chemistry |
15658857 | 20050127 | Quantitative structure-activity relationship analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme | Journal of medicinal chemistry |
Complexity: | 150 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 156.093900383 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 0 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 156.093900383 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 0 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.4 |
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