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21725-69-9

Basic Information
CAS No.: 21725-69-9
Name: BENZO[D]ISOXAZOL-3-OL
Article Data: 17
Molecular Structure:
Molecular Structure of 21725-69-9 (BENZO[D]ISOXAZOL-3-OL)
Formula: C7H5 N O2
Molecular Weight: 135.122
Synonyms: 1,2-Benzisoxazol-3-ol(7CI,8CI); 1,2-Benzisoxazolin-3-one; 3-Hydroxy-1,2-benzisoxazole;3-Hydroxybenzisoxazole; Benzo[d]isoxazol-3-ol; Benzo[d]isoxazol-3-one; NSC683715
Density: 1.379g/cm3
Melting Point: 140-142°C
Boiling Point: 299.867ºC at 760 mmHg
Flash Point: 135.155ºC
Hazard Symbols:
Risk Codes: 36/37/38
Safety:
Hazard Codes Xi
Risk Statements 36/37/38
Safety Statements 26-36/37/39
RTECS DE4933500
PSA: 46.26000
LogP: 1.53340
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  • Benzo[d]isoxazol-3-ol  CAS NO.21725-69-9

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Chemistry

Molecule structure of 1,2-Benzisoxazol-3-ol (CAS NO.21725-69-9):

IUPAC Name: 1,2-Benzoxazol-3-one 
Molecular Weight: 135.1201 [g/mol]
Molecular Formula: C7H5NO2 
Index of Refraction: 1.664
Molar Refractivity: 36.368 cm3
Molar Volume: 97.997 cm3
Surface Tension: 61.335 dyne/cm
Density: 1.379 g/cm3 
Melting Point: 140-142 °C
Flash Point: 135.155 °C
Enthalpy of Vaporization: 56.148 kJ/mol
Boiling Point: 299.867 °C at 760 mmHg
Vapour Pressure: 0.001 mmHg at 25 °C
XLogP3-AA: 1.1
H-Bond Donor: 1
H-Bond Acceptor: 2
Tautomer Count: 2
Exact Mass: 135.032028
MonoIsotopic Mass: 135.032028
Topological Polar Surface Area: 38.3
Heavy Atom Count: 10
Canonical SMILES: C1=CC=C2C(=C1)C(=O)NO2
InChI: InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
InChIKey: QLDQYRDCPNBPII-UHFFFAOYSA-N
Product Categories of 1,2-Benzisoxazol-3-ol (CAS NO.21725-69-9): Fused Ring Systems

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 3100mg/kg (3100mg/kg)   Pharmacological Research Communications. Vol. 3, Pg. 385, 1971.
rat LD50 oral 2650mg/kg (2650mg/kg)   Pharmacological Research Communications. Vol. 3, Pg. 385, 1971.

Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 36/37/38 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
RTECS: DE4933500

Specification

 1,2-Benzisoxazol-3-ol (CAS NO.21725-69-9) is also named as 1,2-Benzisoxazolin-3-one ; 3-Hydroxybenzisoxazole ; 1,2-Benzisoxazol-3(2H)-one ; 1,2-Benzisoxazol-3-ol (8CI) ; 3-Hydroxy-1,2-benzisoxazole .