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Name |
Ethanone,1-[1,1'-biphenyl]-4-yl-2,2-dihydroxy- |
EINECS | 604-604-1 |
CAS No. | 1145-04-6 | Density | 1.256 g/cm3 |
PSA | 57.53000 | LogP | 1.84700 |
Solubility | N/A | Melting Point |
113-117 °C |
Formula | C14H12O3 | Boiling Point | 393.1 °C at 760 mmHg |
Molecular Weight | 228.247 | Flash Point | 205.7 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Acetophenone,2,2-dihydroxy-4'-phenyl- (6CI,7CI,8CI);4-Diphenylglyoxal monohydrate;Biphenylglyoxal hydrate; |
Article Data | 9 |
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. |