CAS No.5081-87-8,3-(2-CHLOROETHYL)-2,4(1H,3H)-QUINAZOLINEDIONE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	5081-87-8
Name:	3-(2-CHLOROETHYL)-2,4(1H,3H)-QUINAZOLINEDIONE
Article Data:	7

Formula:	C₁₀H₉ClN₂O₂
Molecular Weight:	224.647
Synonyms:	4(3H)-Quinazolinone,3-(2-chloroethyl)-2-hydroxy- (6CI);3-(2-Chloroethyl)(1H,3H)quinazoline-2,4-dione;
EINECS:	225-795-3
Density:	1.358 g/cm³
Melting Point:	195-197 ºC(lit.)
Appearance:	white to slightly grey crystalline powder
Hazard Symbols:	T
Risk Codes:	45-23/24/25
Safety:	53-36/37/39-24/25-23
PSA:	54.86000
LogP:	0.92860

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- China (Mainland)(25)
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Specification

The 2,4(1H,3H)-Quinazolinedione,3-(2-chloroethyl)-, with the CAS registry number 5081-87-8, is also known as 3-(2-Chloroethyl)(1H,3H)quinazoline-2,4-dione. It belongs to the product categories of Quinazolines Heterocyclic Building Blocks; Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Quinazolines. Its EINECS registry number is 225-795-3. This chemical's molecular formula is C₁₀H₉ClN₂O₂ and molecular weight is 224.64. What's more, its systematic name is called 3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione. It should be stored in a cool, dry and well-ventilated place.

Physical properties about 2,4(1H,3H)-Quinazolinedione,3-(2-chloroethyl)- are: (1)ACD/LogP: 2.081; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.08; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 22.46; (6)ACD/BCF (pH 7.4): 22.46; (7)ACD/KOC (pH 5.5): 322.77; (8)ACD/KOC (pH 7.4): 322.77; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 49.41 Å²; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 55.167 cm³; (15)Molar Volume: 165.31 cm³; (16)Polarizability: 21.87×10^-24cm³; (17)Surface Tension: 48.589 dyne/cm; (18)Density: 1.359 g/cm³.

Preparation of 2,4(1H,3H)-Quinazolinedione,3-(2-chloroethyl)-: this chemical can be prepared by 2-(2-chloroethyl ureido)benzamide. The reaction occurs with reagent HCl and other condition of heating for 30 min. The yield is 77 %.

2,4(1H,3H)-Quinazolinedione,3-(2-chloroethyl)- can be prepared by 2-(2-chloroethyl ureido)benzamide.

Uses of 2,4(1H,3H)-Quinazolinedione,3-(2-chloroethyl)-: it is used to produce other chemicals. For example, it can produce 2,3-dihydro-oxazolo[2,3-b]quinazolin-5-one. This reaction needs reagent NaOH. The reaction time is 0.5 hour. The yield is 83 %.

2,4(1H,3H)-Quinazolinedione,3-(2-chloroethyl)- can produce 2,3-dihydro-oxazolo[2,3-b]quinazolin-5-one.

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health at low levels and may cause cancer. In addition, it is toxic by inhalation, in contact with skin and if swallowed. Therefore, you can not breathe the gas/fumes/vapour/spray and you must avoid contacting with skin and eyes. You should wear suitable protective clothing, gloves and eye/face protection. And you should avoid exposure and obtain special instructions before use.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2c1c(cccc1)NC(=O)N2CCCl
(2) InChI: InChI=1S/C10H9ClN2O2/c11-5-6-13-9(14)7-3-1-2-4-8(7)12-10(13)15/h1-4H,5-6H2,(H,12,15)
(3) InChIKey: HWFSVCPXNLEACG-UHFFFAOYSA-N