-
Name
5-Chloro-1,2-benzisoxazol-3(2H)-one
- EINECS
- CAS No. 24603-63-2
- Article Data11
- CAS DataBase
- Density 1.486 g/cm3
- Solubility
- Melting Point 216-220 °C
- Formula C7H4ClNO2
- Boiling Point 336.7 °C at 760 mmHg
- Molecular Weight 169.57
- Flash Point 157.4 °C
- Transport Information
- Appearance
- Safety 26
- Risk Codes 36
-
Molecular Structure
- Hazard Symbols
- Synonyms 1,2-Benzisoxazol-3-ol,5-chloro- (7CI,8CI);5-Chloro-3-benzisoxazolinone;5-Chloro-3-hydroxybenzisoxazole;5-Chlorobenzo[d]isoxazole-3-one;5-Chloro-1,2-benzisoxazol-3(2H)-one;
- PSA 46.26000
- LogP 2.18680
5-Chloro-1,2-benzisoxazol-3(2H)-one Specification
The systematic name of 5-Chloro-1,2-benzisoxazol-3(2H)-one is 5-chloro-1,2-benzisoxazol-3(2H)-one. With the CAS registry number 24603-63-2, it is also named as 1,2-Benzisoxazol-3(2H)-one,5-chloro-. In addition, its molecular formula is C7H4ClNO2 and its molecular weight is 169.57.
The other characteristics of 5-Chloro-1,2-benzisoxazol-3(2H)-one can be summarized as: (1)ACD/LogP: 2.02; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 29.54 Å2; (11)Index of Refraction: 1.603; (12)Molar Refractivity: 39.18 cm3; (13)Molar Volume: 114 cm3; (14)Polarizability: 15.53×10-24cm3; (15)Surface Tension: 50 dyne/cm; (16)Density: 1.486 g/cm3; (17)Flash Point: 157.4 °C; (18)Melting point: 216-220 °C; (19)Enthalpy of Vaporization: 60.28 kJ/mol; (20)Boiling Point: 336.7 °C at 760 mmHg; (21)Vapour Pressure: 5.65E-05 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Clc2cc1c(ONC1=O)cc2
(2)InChI: InChI=1/C7H4ClNO2/c8-4-1-2-6-5(3-4)7(10)9-11-6/h1-3H,(H,9,10)
(3)InChIKey: WIZWHBRFTCYPDN-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)7(10)9-11-6/h1-3H,(H,9,10)
(5)Std. InChIKey: WIZWHBRFTCYPDN-UHFFFAOYSA-N
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