Bicalutamide Impurity 1
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
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.
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.
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
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Exact Mass
254.06669740 g/mol
Monoisotopic Mass
254.06669740 g/mol
Topological Polar Surface Area
52.9Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
394
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
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