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27170-93-0

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Basic Information
CAS No.: 27170-93-0
Name: 3-(2-BROMOETHYL)-1,3-BENZOXAZOL-2(3H)-ONE
Article Data: 6
Molecular Structure:
Molecular Structure of 27170-93-0 (3-(2-BROMOETHYL)-1,3-BENZOXAZOL-2(3H)-ONE)
Formula: C9H8BrNO2
Molecular Weight: 242.072
Synonyms: 2-Benzoxazolinone,3-(2-bromoethyl)- (8CI);3-(2-Bromoethyl)-1,3-benzoxazol-2(3H)-one;
Density: 1.636 g/cm3
Boiling Point: 319.8 °C at 760 mmHg
Flash Point: 147.2 °C
PSA: 35.14000
LogP: 1.98940
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Specification

The 2(3H)-Benzoxazolone, 3-(2-bromoethyl)-, with the CAS registry number 27170-93-0, has the systematic name of 3-(2-bromoethyl)-1,3-benzoxazol-2(3H)-one. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C9H8BrNO2.

The characteristics of 2(3H)-Benzoxazolone, 3-(2-bromoethyl)- are as followings: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.17; (4)ACD/LogD (pH 7.4): 2.17; (5)ACD/BCF (pH 5.5): 26.06; (6)ACD/BCF (pH 7.4): 26.06; (7)ACD/KOC (pH 5.5): 359.02; (8)ACD/KOC (pH 7.4): 359.02; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 51.56 cm3; (15)Molar Volume: 147.8 cm3; (16)Polarizability: 20.44×10-24cm3; (17)Surface Tension: 52 dyne/cm; (18)Density: 1.636 g/cm3; (19)Flash Point: 147.2 °C; (20)Enthalpy of Vaporization: 56.14 kJ/mol; (21)Boiling Point: 319.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000331 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrCCN1c2ccccc2OC1=O
(2)InChI: InChI=1/C9H8BrNO2/c10-5-6-11-7-3-1-2-4-8(7)13-9(11)12/h1-4H,5-6H2
(3)InChIKey: ZXIXDDXYXCANPH-UHFFFAOYAN