CAS No.1145-04-6,4-BIPHENYLGLYOXAL HYDRATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1145-04-6
Name:	4-BIPHENYLGLYOXAL HYDRATE
Article Data:	9

Formula:	C₁₄H₁₂O₃
Molecular Weight:	228.247
Synonyms:	Acetophenone,2,2-dihydroxy-4'-phenyl- (6CI,7CI,8CI);4-Diphenylglyoxal monohydrate;Biphenylglyoxal hydrate;
EINECS:	604-604-1
Density:	1.256 g/cm³
Melting Point:	113-117 °C
Boiling Point:	393.1 °C at 760 mmHg
Flash Point:	205.7 °C
Hazard Symbols:	Xi
PSA:	57.53000
LogP:	1.84700

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Specification

The Ethanone,1-[1,1'-biphenyl]-4-yl-2,2-dihydroxy-, with its CAS registry number 1145-04-6, has the IUPAC name of 2-oxo-2-(4-phenylphenyl)acetaldehyde. And it has the molecular formula of C₁₄H₁₂O₃. Besides, it belongs to the product categories which include Biphenyl & Diphenyl ether. In addition, it is irritant which may cause inflammation to the skin or other mucous membranes.

The characteristics of Ethanone,1-[1,1'-biphenyl]-4-yl-2,2-dihydroxy- are as follows: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.67; (4)ACD/LogD (pH 7.4): 1.67; (5)ACD/BCF (pH 5.5): 11.01; (6)ACD/BCF (pH 7.4): 11; (7)ACD/KOC (pH 5.5): 193.79; (8)ACD/KOC (pH 7.4): 193.7; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.621; (14)Molar Refractivity: 63.9 cm³; (15)Molar Volume: 181.6 cm³; (16)Polarizability: 25.33×10^-24cm³; (17)Surface Tension: 55.9 dyne/cm; (18)Density: 1.256 g/cm³; (19)Flash Point: 205.7 °C; (20)Enthalpy of Vaporization: 67.81 kJ/mol; (21)Boiling Point: 393.1 °C at 760 mmHg; (22)Vapour Pressure: 6.93E-07 mmHg at 25°C; (23)Exact Mass: 210.06808; (24)MonoIsotopic Mass: 210.06808; (25)Topological Polar Surface Area: 34.1; (26)Heavy Atom Count: 16; (27)Complexity: 246; (28)Covalently-Bonded Unit Count: 1; (29)Feature 3D Acceptor Count: 2; (30)Feature 3D Ring Count: 2.

The production method of this chemical is as below: 1-biphenyl-4-yl-ethanone could react to produce ethanone,1-[1,1'-biphenyl]-4-yl-2,2-dihydroxy-. This reaction could happen in the reagent of aq. HBr, DMSO at 55 °C for 24 hours.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C=O
(2)InChI: InChI=1S/C14H10O2/c15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H
(3)InChIKey: ZISUOZSNZBKYOT-UHFFFAOYSA-N

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	1300mg/kg (1300mg/kg)		Journal of Medicinal and Pharmaceutical Chemistry. Vol. 2, Pg. 99, 1960.