CAS No.3590-48-5,5-(CHLOROMETHYL)URACIL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	3590-48-5
Name:	5-(CHLOROMETHYL)URACIL
Article Data:	15

Formula:	C₅H₅ClN₂O₂
Molecular Weight:	160.56
Synonyms:	Uracil,5-(chloromethyl)- (6CI,7CI,8CI);5-Chloromethyluracil;NSC 38188;NSC 667749;
Density:	1.393 g/cm³
Melting Point:	>350 °C(lit.)
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	65.72000
LogP:	-0.19800

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Specification

The 2,4(1H,3H)-Pyrimidinedione,5-(chloromethyl)-, with the CAS registry number 3590-48-5, has the systematic name of 5-(chloromethyl)pyrimidine-2,4(1H,3H)-dione. It belongs to the following product categories: Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Pyrimidines; PyrimidinesHeterocyclic Building Blocks. And the molecular formula of the chemical is C₅H₅ClN₂O₂.

The characteristics of 2,4(1H,3H)-Pyrimidinedione,5-(chloromethyl)- are as followings: (1)ACD/LogP: 0.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.04; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 25.04; (7)ACD/KOC (pH 7.4): 21.45; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 40.62 Å²; (12)Index of Refraction: 1.511; (13)Molar Refractivity: 34.54 cm³; (14)Molar Volume: 115.2 cm³; (15)Polarizability: 13.69×10^-24cm³; (16)Surface Tension: 40.2 dyne/cm; (17)Density: 1.393 g/cm³.

Uses of 2,4(1H,3H)-Pyrimidinedione,5-(chloromethyl)-: It can react with 1H-pyridine-2-thione to produce 5-(pyridin-2-ylsulfanylmethyl)-1H-pyrimidine-2,4-dione. This reaction will need reagent sodium, and the menstruum ethanol. And the yield is about 61.3%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1\C(=C/NC(=O)N1)CCl
(2)InChI: InChI=1/C5H5ClN2O2/c6-1-3-2-7-5(10)8-4(3)9/h2H,1H2,(H2,7,8,9,10)
(3)InChIKey: UCDUBKRXOPMNGH-UHFFFAOYAM