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2-Phenylhydroquinone (1079-21-6)

Identification
Name:2-Phenylhydroquinone
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;
CAS:1079-21-6
EINECS: 214-091-1
Molecular Formula: C12H10O2
Molecular Weight: 186.21
InChI: InChI=1/C12H10O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,13-14H
Molecular Structure: (C12H10O2) 2,5-Biphenyldiol(8CI);Hydroquinone, phenyl- (6CI,7CI);1,4-Benzenediol, phenyl-;1,4-Dihydroxy-2-pheny...
Properties
Melting Point: 98-100 °C(lit.)
Flash Point: 192.3°C
Boiling Point: 383°C at 760 mmHg
Density:1.228g/cm3
Refractive index:1.639
Appearance:white to grey-brownish powder
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: 21.64×10-24 cm3 ; (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,

Report:

Reported in EPA TSCA Inventory.

Flash Point: 192.3°C
Safety Data
 

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