3-METHYLSTYRENE

Inquiry

Molecular Formula:

C9H10

Molecular Weight:

118.18

CAS Number:

100-80-1

Catalog Number:

100-80-1

Product Information

Molecular Formula:

C9H10

Molecular Weight:

118.18

Description

3-Methylstyrene is a highly versatile chemical compound widely employed in the burgeoning field of biomedicine. Renowned for its significant role in the synthesis of cutting-edge pharmaceuticals and potent drugs directed towards combatting a myriad of afflictions including cancer, inflammation, and cardiovascular disorders.

Synonyms

1-ethenyl-3-methyl-benzen; 1-ethenyl-3-methylbenzene; 1-methyl-3-ethenylbenzene; 1-Methyl-3-vinylbenzene; 3-ethenylmethylbenzene; benzene,1-ethenyl-3-methyl-

IUPAC Name

1-ethenyl-3-methylbenzene

Canonical SMILES

CC1=CC=CC(=C1)C=C

InChI

InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3

InChI Key

JZHGRUMIRATHIU-UHFFFAOYSA-N

Boiling Point

171°C

Melting Point

-82--81°C(lit.)

Flash Point

124 °CF

Purity

95%

Density

0.901 g/mL at 20 °C

Solubility

In water, 89.0 mg/L at 25 °C

Appearance

Colorless to Light yellow clear liquid

Application

Used in mixtures with the para isomer (4-vinyltoluene) as a reactive monomer for polymer and coating production.

Storage

2-8°C

Refractive Index

n20/D 1.541(lit.)

Stability

Stable under recommended storage conditions. Contains the following stabilizer(s): 3,5-Di-tert-butylpyrocatechol (0.1 %)

LogP

log Kow = 3.44 (est)

Vapor Pressure

1.70 mm Hg at 25 °C

Henry's Law Constant

2.97X10-3 atm-cu m/mol at 25 °C (est)

Decomposition

When heated to decomposition it emits acrid smoke and irritating vapors.

Safety Information

Hazards

H226:
Flammable liquid and vapour.
H304:
May be fatal if swallowed and enters airways.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
H411:
Toxic to aquatic life with long-lasting effects.

Precautionary Statement

P210:
Keep away from heat, sparks, open flames, hot surfaces. No smoking.
P273:
Avoid release to the environment.
P301+P310:
IF SWALLOWED:
Immediately call a POISON CENTER or doctor/physician.
P331:
Do NOT induce vomiting.
P370+P378:
In case of fire:
Use for extinction:
P391:
Collect spillage.

Computed Properties

XLogP3

3.6

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

118.078250319 g/mol

Monoisotopic Mass

118.078250319 g/mol

Topological Polar Surface Area

0Å²

Heavy Atom Count

Formal Charge

Complexity

94.2

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
CN-114106267-A	Thermosetting resin composition containing styrene compound, preparation method and application thereof	2021-11-30
JP-2022031758-A	A photosensitive resin composition, a photosensitive film using the photosensitive resin composition, a method for forming a resist pattern, and a printed wiring board.	2021-11-19
CN-114149719-A	Coating composition and application thereof	2021-11-11
CN-114058273-A	Resin-based film, adhesive tape and method for preparing conductive pole piece by using adhesive tape	2021-11-08
CN-113862708-A	Method for electrochemically synthesizing beta-cyano-bis-phenylsulfonyl imide compound	2021-11-03
CN-114149300-A	Synthesis method of copper-catalyzed trifluoromethyl allene compound	2021-11-01
CN-113880873-A	Hydroboration reaction method for catalyzing olefin by calcium halide	2021-10-25
JP-2022009139-A	Radiation-sensitive resin composition	2021-10-14
JP-2022009148-A	Laminated tube	2021-10-14
CN-113717209-A	Synthesis method of alkyl silicon compound	2021-10-12

Literatures

PMID	Publication Date	Title	Journal
21612190	2011-10-17	Metal-stabilized thiyl radicals as scaffolds for reversible alkene addition via C-S bond formation/cleavage	Inorganic chemistry
21361543	2011-02-27	Internal rotation of methyl group in electronically excited o- and m-ethynyltoluene: new correlation between the Hammett substituent constant σm and rotational barrier change	The Journal of chemical physics
12940737	2003-09-03	Preparation, physical properties, on-bead binding assay and spectroscopic reliability of 25 barcoded polystyrene-poly(ethylene glycol) graft copolymers	Journal of the American Chemical Society

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

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This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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