Bicalutamide Impurity 1

Inquiry

Molecular Formula:

C12H9F3N2O

Molecular Weight:

254.21

CAS Number:

90357-53-2

Catalog Number:

90357-53-2

Product Information

Molecular Formula:

C12H9F3N2O

Molecular Weight:

254.21

Description

Bicalutamide Impurity 1 is an impurity of Bicalutamide.

Synonyms

N-(4-Cyano-3-(trifluoromethyl)phenyl)-2-methyl-2-Propenamide; 2-Methyl-N-[(4-cyano-3-trifluoromethyl)phenyl]-propenamide; N-Methacryloyl-4-cyano-3-trifluoromethylaniline

IUPAC Name

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide

Canonical SMILES

CC(=C)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F

InChI

InChI=1S/C12H9F3N2O/c1-7(2)11(18)17-9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5H,1H2,2H3,(H,17,18)

InChI Key

HHWDZLSGDDXUSM-UHFFFAOYSA-N

Boiling Point

395.5±42.0 °C(Predicted)

Melting Point

137-139°C

Purity

> 95%

Density

1.28

Appearance

White to Almost white powder to crystal

Safety Information

Hazards

H302+H312+H332:
Harmful if swallowed.
Harmful in contact with skin.
Harmful if inhaled.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
H373:
May cause damage to organs through prolonged or repeated exposure.
H411:
Toxic to aquatic life with long-lasting effects.

Precautionary Statement

P260:
Do not breathe dust, fumes, gas, mist, vapours, spray.
P264:
Wash thoroughly after handling.
P273:
Avoid release to the environment.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352+P312:
IF ON SKIN:
Wash with plenty of soap and water.
Call a POISON CENTER or doctor/physician if you feel unwell.
P391:
Collect spillage.

Computed Properties

XLogP3

2.7

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

254.06669740 g/mol

Monoisotopic Mass

254.06669740 g/mol

Topological Polar Surface Area

52.9Å²

Heavy Atom Count

Formal Charge

Complexity

394

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

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The molarity calculator equation

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

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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