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| CAS No.: | 13451-79-1 |
|---|---|
| Name: | 5-FLUORO-1,3-BENZOXAZOL-2(3H)-ONE |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C7H4FNO2 |
| Molecular Weight: | 153.113 |
| Synonyms: | 2-Benzoxazolinone,5-fluoro- (8CI);5-Fluoro-2-benzoxazolone;5-Fluoro-3H-benzoxazol-2-one;NSC146763; |
| Density: | 1.44g/cm3 |
| Melting Point: | 173-177 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 46.00000 |
| LogP: | 1.26020 |
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- Total:21 Page 1 of 1 1
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Specification
The 2(3H)-Benzoxazolone,5-fluoro-, with CAS registry number 13451-79-1, has the systematic name of 5-fluoro-1,3-benzoxazol-2(3H)-one. Besides this, it is also called 2-benzoxazolol, 5-fluoro-. Its molecular weight is 153.1105632. And the chemical formula of this chemical is C7H4FNO2.
Physical properties of 2(3H)-Benzoxazolone,5-fluoro-: (1)ACD/LogP: 1.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.65; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 10.49; (6)ACD/BCF (pH 7.4): 9.32; (7)ACD/KOC (pH 5.5): 187.12; (8)ACD/KOC (pH 7.4): 166.23; (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: 1.558; (14)Molar Refractivity: 34.28 cm3; (15)Molar Volume: 106.3 cm3; (16)Polarizability: 13.59×10-24cm3; (17)Surface Tension: 43.8 dyne/cm; (18)Density: 1.44 g/cm3.
When you are using this chemical, please be cautious about it as the following:
The 2(3H)-Benzoxazolone,5-fluoro- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc2cc1c(OC(=O)N1)cc2
(2)InChI: InChI=1/C7H4FNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
(3)InChIKey: KXMRAGBOYTUYGL-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C7H4FNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
(5)Std. InChIKey: KXMRAGBOYTUYGL-UHFFFAOYSA-N