-
Name
BENZO[D]ISOXAZOL-3-OL
- EINECS
- CAS No. 21725-69-9
- Article Data17
- CAS DataBase
- Density 1.379g/cm3
- Solubility
- Melting Point 140-142°C
- Formula C7H5 N O2
- Boiling Point 299.867ºC at 760 mmHg
- Molecular Weight 135.122
- Flash Point 135.155ºC
- Transport Information
- Appearance
-
Safety
Hazard Codes Xi Risk Statements 36/37/38 Safety Statements 26-36/37/39 RTECS DE4933500 - Risk Codes 36/37/38
-
Molecular Structure
-
Hazard Symbols
- 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
- PSA 46.26000
- LogP 1.53340
1,2-Benzisoxazol-3-ol Chemical Properties
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
1,2-Benzisoxazol-3-ol 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. |
1,2-Benzisoxazol-3-ol Safety Profile
Hazard Codes: 
Xi
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
1,2-Benzisoxazol-3-ol 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 .
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