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Basic Information
CAS No.: 95923-44-7
Name: 3-(2-CHLORO-ACETYL)-3H-BENZOOXAZOL-2-ONE
Molecular Structure:
Molecular Structure of 95923-44-7 (3-(2-CHLORO-ACETYL)-3H-BENZOOXAZOL-2-ONE)
Formula: C9H6ClNO3
Molecular Weight: 211.605
Synonyms: 2(3H)-Benzoxazolone,3-(chloroacetyl)- (9CI);
Density: 1.513 g/cm3
Boiling Point: 328.1 °C at 760mmHg
Flash Point: 152.2 °C
Hazard Symbols: IrritantXi
PSA: 52.21000
LogP: 1.47350
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Specification

The 2(3H)-Benzoxazolone,3-(2-chloroacetyl)- is an organic compound with the formula C9H6ClNO3. The IUPAC name of this chemical is 3-(2-chloroacetyl)-1,3-benzoxazol-2-one. With the CAS registry number 95923-44-7, it is also named as 3-(Chloroacetyl)-1,3-benzoxazol-2(3H)-one. The product's category is Acetylhalide.

The other characteristics of 2(3H)-Benzoxazolone,3-(2-chloroacetyl)- can be summarized as: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 1.04; (5)ACD/BCF (pH 5.5): 3.61; (6)ACD/BCF (pH 7.4): 3.61; (7)ACD/KOC (pH 5.5): 87.21; (8)ACD/KOC (pH 7.4): 87.21; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.611; (13)Molar Refractivity: 48.56 cm3; (14)Molar Volume: 139.7 cm3; (15)Polarizability: 19.25×10-24 cm3; (16)Surface Tension: 59.6 dyne/cm; (17)Enthalpy of Vaporization: 57.05 kJ/mol; (18)Vapour Pressure: 0.000194 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 211.003621; (21)MonoIsotopic Mass: 211.003621; (22)Topological Polar Surface Area: 46.6; (23)Heavy Atom Count: 14; (24)Complexity: 269.

People can use the following data to convert to the molecule structure.
1. SMILES:ClCC(=O)N1c2ccccc2OC1=O
2. InChI:InChI=1/C9H6ClNO3/c10-5-8(12)11-6-3-1-2-4-7(6)14-9(11)13/h1-4H,5H2 
3. InChIKey:WRFNPIFZSMPCOT-UHFFFAOYAL
4. Std. InChI:InChI=1S/C9H6ClNO3/c10-5-8(12)11-6-3-1-2-4-7(6)14-9(11)13/h1-4H,5H2 
5. Std. InChIKey:WRFNPIFZSMPCOT-UHFFFAOYSA-N