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| CAS No.: | 7652-29-1 |
|---|---|
| Name: | 6-CHLORO-2H-1,4-BENZOXAZIN-3(4H)-ONE |
| Molecular Structure: | |
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| Formula: | C8H6ClNO2 |
| Molecular Weight: | 183.59 |
| Synonyms: | 6-Chloro-(2H)-1,4-benzoxazin-3(4H)-one;6-Chloro-3-oxo-2,3-dihydro-1,4-benzoxazine;6-Chloro-4H-benzo[1,4]oxazin-3-one;NSC 211462;6-chloro-2H-1,4-benzoxazin-3(4H)-one;6-chloro-4H-1,4-benzoxazin-3-one;2H-1,4-Benzoxazin-3(4H)-one, 6-chloro-; |
| Density: | 1.393 g/cm3 |
| Melting Point: | 215-219 °C |
| Boiling Point: | 363 °C at 760 mmHg |
| Flash Point: | 173.3 °C |
| Hazard Symbols: |
 Xn； Xi
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26 |
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Specification
The 2H-1,4-Benzoxazin-3(4H)-one,6-chloro-, with the CAS registry number 7652-29-1, has the systematic name of 6-chloro-2H-1,4-benzoxazin-3(4H)-one. It belongs to the following procuct categories: Benzoxazines; Benzoxazines Heterocyclic Building Blocks; Building Blocks; Halogenated Heterocycles; Heterocyclic. And the molecular formula of the chemical is C8H6ClNO2.
The characteristics of 2H-1,4-Benzoxazin-3(4H)-one,6-chloro- are as followings: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.51; (6)ACD/BCF (pH 7.4): 9.51; (7)ACD/KOC (pH 5.5): 174.54; (8)ACD/KOC (pH 7.4): 174.54; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 43.79 cm3; (15)Molar Volume: 131.7 cm3; (16)Polarizability: 17.36×10-24cm3; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.393 g/cm3; (19)Flash Point: 173.3 °C; (20)Enthalpy of Vaporization: 60.9 kJ/mol; (21)Boiling Point: 363 °C at 760 mmHg; (22)Vapour Pressure: 1.87E-05 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful if swallowed. Therefore, you had better take the following instructions: 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: Clc2ccc1OCC(=O)Nc1c2
(2)InChI: InChI=1/C8H6ClNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
(3)InChIKey: OBPIPKQQNRACHV-UHFFFAOYAG