CAS No.1079-21-6,PHENYLHYDROQUINONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1079-21-6
Name:	PHENYLHYDROQUINONE
Article Data:	30

Formula:	C₁₂H₁₀O₂
Molecular Weight:	186.21
Synonyms:	2,5-Biphenyldiol(8CI);Hydroquinone, phenyl- (6CI,7CI);1,4-Benzenediol, phenyl-;1,4-Dihydroxy-2-phenylbenzene;2,5-Dihydroxybiphenyl;2-Phenyl-1,4-benzenediol;2-Phenyl-1,4-dihydroxybenzene;2-Phenyl-1,4-hydroquinone;NSC 407988;Phenyl-p-hydroquinone;Phenylhydroquinone;
EINECS:	214-091-1
Density:	1.228 g/cm³
Melting Point:	98-100 °C(lit.)
Boiling Point:	383 °C at 760 mmHg
Flash Point:	192.3 °C
Appearance:	white to grey-brownish powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	40.46000
LogP:	2.76480

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of Phenylhydroquinone is 2-phenylbenzene-1,4-diol With the CAS registry number 1079-21-6, it is also named as (1,1'-Biphenyl)-2,5-diol ; 1,4-Benzenediol, phenyl- ; 2,5-Dihydroxybiphenyl ; 3-06-00-05371 (Beilstein Handbook Reference) ; AI3-19362 ; BRN 1949429 ; Hydroquinone, phenyl- ; O-Phenylhydroquinone . This product is used as pharmaceutical intermediates.

The Phenylhydroquinone is white to grey-brownish powder which is highly toxic. It is flammable and can produce stimulate smoke when buring. So the storage environment should be ventilate, low-temperature and dry. Keep it separate from raw materials of food. This product is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

The Phenylhydroquinone can be obtained by 2-bromomethyl-2-phenyl-cyclopentane-1,3-dione , 4-phenoxy-phenol , biphenyl-2,5-dione , O-(2-biphenylyl)hydroxylamine , respectively. And it also can be used to prepare biphenyl-2,5-diol .

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.09 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 2.09 ; (4)ACD/LogD (pH 7.4): 2.09 ; (5)ACD/BCF (pH 5.5): 22.92 ; (6)ACD/BCF (pH 7.4): 22.89 ; (7)ACD/KOC (pH 5.5): 327.52 ; (8)ACD/KOC (pH 7.4): 327.08 ; (9)#H bond acceptors: 2 ; (10)#H bond donors: 2 ; (11)#Freely Rotating Bonds: 3 ; (12)Index of Refraction: 1.639 ; (13)Molar Refractivity: 54.6 cm³ ; (14)Molar Volume: 151.5 cm³ ; (15)Polarizability: 21.64×10^-24cm³ ; (16)Surface Tension: 53.8 dyne/cm ; (17)Enthalpy of Vaporization: 65.62 kJ/mol ; (18)Vapour Pressure: 2.06E-06 mmHg at 25°C ; (19)Rotatable Bond Count: 1 ; (20)Tautomer Count: 7 ; (21)Exact Mass: 186.06808 ; (22)MonoIsotopic Mass: 186.06808 ; (23)Topological Polar Surface Area: 40.5 ; (24)Heavy Atom Count: 14. People can use the following data to convert to the molecule structure. SMILES: Oc2ccc(O)cc2c1ccccc1; InChI: InChI=1/C12H10O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,13-14H.

The following is the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	22mg/kg (22mg/kg)		British Journal of Pharmacology and Chemotherapy. Vol. 22, Pg. 221, 1964.
mouse	LDLo	intraperitoneal	250mg/kg (250mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)	"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 222, 1954.
rat	LCLo	inhalation	1010mg/m³/4H (1010mg/m³)	LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA LUNGS, THORAX, OR RESPIRATION: DYSPNEA	National Technical Information Service. Vol. OTS0534853,