1,3-Dimethylnaphthalene - CAS 575-41-7

Catalog:	BB029739
Product Name:	1,3-Dimethylnaphthalene
CAS:	575-41-7
Synonyms:	1,3-dimethylnaphthalene

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Computed Properties

IUPAC Name:	1,3-dimethylnaphthalene
Description:	1,3-Dimethylnaphthalene (CAS# 575-41-7) is a polycyclic aromatic hydrocarbon (PAH) that has been shown to have cytochrome P 450 2A6 and 2A5 inhibitory activities.
Molecular Weight:	156.22
Molecular Formula:	C12H12
Canonical SMILES:	CC1=CC2=CC=CC=C2C(=C1)C
InChI:	InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3
InChI Key:	QHJMFSMPSZREIF-UHFFFAOYSA-N
Boiling Point:	263.7 ℃ at 760 mmHg
Density:	0.982 g/cm³
Appearance:	Colorless liquid
MDL:	MFCD00004036
LogP:	3.45660
Vapor Pressure:	0.0084 [mmHg]

Publication Number	Title	Priority Date
CN-113016986-A	Method for improving flavor substances of day lily	20210329
DE-202019005189-U1	Electroluminescent device	20191219
CN-110632207-A	Method for identifying mold based on volatile gas components and evolution trend thereof	20191010
JP-2021018911-A	Excipients for electrolytes, electrolytes, and lithium batteries	20190719
JP-2020196805-A	Alcohol-based fusion agent for internal combustion engine	20190603

PMID	Publication Date	Title	Journal
19344929	20090601	Nature and prevalence of non-additive toxic effects in industrially relevant mixtures of organic chemicals	Chemosphere
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
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

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GHS Hazard Statement:	H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement:	P273, P391, and P501
Signal Word:	Warning

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 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.4