50-33-9

Product Name: Phenylbutazone

Formula: C19H20N2O2

Synonyms: 4-Butyl-1,2-diphenyl-3,5-pyrazolidinedione;Phenylbutazone

Inquiry

CHEMICAL AND PHYSICAL PROPERTIES SAFETY INFORMATION COMPUTED DESCRIPTORS PRODUCT INTRODUCTION RELATED SUPPLIERS

CHEMICAL AND PHYSICAL PROPERTIES

Physical Description	Phenylbutazone appears as odorless white or off-white crystalline powder. Tasteless at first, but slightly bitter aftertaste. pH (aqueous solution) 8.2. (NTP, 1992)
Color/Form	Crystals from ethanol
Odor	ODORLESS
Taste	Slightly bitter taste
Melting Point	219 to 225 °F (NTP, 1992)
Solubility	>46.3 [ug/mL] (The mean of the results at pH 7.4)
LogP	3.16
LogS	-3.81
Decomposition	When heated to decomposition it emits toxic fumes of /nitrogen oxides/.
pH	pH of aqueous solution = 8.2
Refractive Index	INDICES OF REFRACTION: 1.600 (ALPHA), 1.620 (GAMMA)
Dissociation Constants	4.5
Collision Cross Section	172.4 Å² [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]
Kovats Retention Index	2345 2344 2333 2344 2352 2358 2370 2404 2368 2350 2375 2357.1 2365 2394 2358 2344 2345 2370 2365 2365 2370 2370
Other Experimental Properties	Stable if stored at room temperature in closed containers in absence of moisture

SAFETY INFORMATION

Signal word	Danger
Pictogram(s)	Skull and Crossbones Acute Toxicity GHS06
GHS Hazard Statements	H301:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes	P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight	308.4 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	308.152477885 g/mol
Monoisotopic Mass	308.152477885 g/mol
Topological Polar Surface Area	40.6 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	389
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

PRODUCT INTRODUCTION

description

Phenylbutazone appears as odorless white or off-white crystalline powder. Tasteless at first, but slightly bitter aftertaste. pH (aqueous solution) 8.2. (NTP, 1992)