2-Phenyltoluene - CAS 643-58-3

Catalog:	BB032447
Product Name:	2-Phenyltoluene
CAS:	643-58-3
Synonyms:	1-methyl-2-phenylbenzene

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Computed Properties

IUPAC Name:	1-methyl-2-phenylbenzene
Description:	2-Phenyltoluene (CAS# 643-58-3) is a useful research chemical compound.
Molecular Weight:	168.23
Molecular Formula:	C13H12
Canonical SMILES:	CC1=CC=CC=C1C2=CC=CC=C2
InChI:	InChI=1S/C13H12/c1-11-7-5-6-10-13(11)12-8-3-2-4-9-12/h2-10H,1H3
InChI Key:	ALLIZEAXNXSFGD-UHFFFAOYSA-N
Boiling Point:	255.3 °C
Melting Point:	2-methyl: -0.2 °C; 3-methyl: 4.5 °C; 4-methyl: 49-50 °C
Flash Point:	210 °F
Density:	1.011 g/cm³
Appearance:	Colorless clear liquid
Decomposition:	Decomposes to co and asphyxiants
MDL:	MFCD00008517
LogP:	3.66200
Vapor Pressure:	less than 0.1 mmHg at 100 °F

Publication Number	Title	Priority Date
CN-113363413-A	Pre-lithiated silicon-based negative electrode plate and preparation method and application thereof	20210602
CN-113200934-A	Compound containing benzomorpholone-biphenyl skeleton and preparation method and application thereof	20210518
CN-113097451-A	Pre-lithiation method, pre-lithiation negative plate and lithium ion battery	20210401
CN-113097452-A	Pre-lithiation device	20210401
CN-112940226-A	Polyelectrolyte material, preparation method thereof and alkaline polyelectrolyte membrane	20210202

PMID	Publication Date	Title	Journal
21221061	20110110	Palladium(0) deposited on PAMAM dendrimers as a catalyst for C-C cross coupling reactions	Molecules (Basel, Switzerland)
21107368	20101201	An efficient organocatalytic method for constructing biaryls through aromatic C-H activation	Nature chemistry
20684610	20100812	Replacement of imidazolyl by pyridyl in biphenylmethylenes results in selective CYP17 and dual CYP17/CYP11B1 inhibitors for the treatment of prostate cancer	Journal of medicinal chemistry
20550118	20100708	Isopropylidene substitution increases activity and selectivity of biphenylmethylene 4-pyridine type CYP17 inhibitors	Journal of medicinal chemistry
19666221	20090915	New Ras CAAX mimetics: design, synthesis, antiproliferative activity, and RAS prenylation inhibition	Bioorganic & medicinal chemistry letters

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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

Complexity:	144
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	168.093900383
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	168.093900383
Rotatable Bond Count:	1
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.9