56073-07-5

The IUPAC name of Difenacoum is 2-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-4-one. With the CAS registry number 56073-07-5, it is also named as 2H-1-Benzopyran-2-one, 3-(3-(1,1'-biphenyl)-4-yl-1,2,3,4-tetrahydro-1-naphthalenyl)-4-hydroxy-; Neosorexa. The classification codes are agricultural chemical, anticoagulants, hematologic agents, pesticides and rodenticide. In addition, it is off-white, odorless, tasteless powder which is highly toxic. When heated to decomposition it emits acrid smoke and irritating vapors.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 7.33; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 125948; (6)ACD/KOC (pH 5.5): 78833; (7)ACD/KOC (pH 7.4): 1360; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.676; (12)Molar Refractivity: 131.468 cm³; (13)Molar Volume: 349.45 cm³; (14)Polarizability: 52.118×10^-24 cm³; (15)Surface Tension: 56.926 dyne/cm; (16)Enthalpy of Vaporization: 100.397 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C; (18)Rotatable Bond Count: 3; (19)Tautomer Count: 3; (20)Exact Mass: 444.172545; (21)MonoIsotopic Mass: 444.172545; (22)Topological Polar Surface Area: 46.5; (23)Heavy Atom Count: 34; (24)Complexity: 757.

Uses of Difenacoum: It has anticoagulant effects and is used as a rodenticide, so it is used to control rats and mice resistant to other anticoagulants with varying degrees of activity. And it is sold as blue-green pellets intended to be ingested by pests such as rats and mice. 

When you are using this chemical, please be cautious about it as the following:
It is very toxic if swallowed and very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. If you want to contact this product, you must wear suitable protective clothing and gloves. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) This material and its container must be disposed of as hazardous waste. Avoid release to the environment. Refer to special instructions / safety data sheets.

People can use the following data to convert to the molecule structure.
1. SMILES: OC=1c6ccccc6OC(=O)C=1C3CC(Cc2ccccc23)c4ccc(cc4)c5ccccc5;
2. InChI: InChI=1/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2.

The following are the toxicity data which has been tested.