1,2-Benzisoxazole (HCID 71073)

Overview

1,2-benzoxazole is a benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 4 and 5. It is a mancude organic heterobicyclic parent and a member of 1,2-benzoxazoles.

Names & identifiers

Preferred name: 1,2-Benzisoxazole
IUPAC: 1,2-benzoxazole
English name: 1,2-Benzisoxazole
Molecular formula: C7H5NO
Molecular weight: 119.12

Names & synonyms

1,2-Benzisoxazole271-95-4Benz(d)isoxazoleDTXSID20181567RefChem:791005DTXCID60104058205-983-1Benzo[d]isoxazole1,2-benzoxazoleIndoxazenebenzisoxazole4,5-Benzisoxazole

Show more names

1,2-benzisozoleISOINDOXAZINEbenz[d]isoxazole4,5-Benzisoazole1-Oxa-2-azaindene1,2-benzimidazole

1-Oxa-2-aza-1H-indeneMFCD000058521,2-benzoisoxazoleD879RKM5NQCHEBI:51554CS-0155959EN300-25961Q791818

Database identifiers

CAS: 271-95-4
PubChem CID: 71073
DTXSID: DTXSID20181567
ChEMBL: CHEMBL314871
ChEBI: CHEBI:51554
UNII: D879RKM5NQ
EC Number: 205-983-1
Nikkaji: J193.695F

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 26 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 105

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

LogP1.63

Physicochemical properties

Melting point: 139 °C · 139 °C
Boiling point: 90 · 90-92 °C15 mm Hg(lit.)
Density: 1.174 g/mL · 1.174 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.561(lit.)
Flash point: 86 °C · 86°C
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
pka: -2.03 · -2.03±0.30(Predicted)
color: Colourless
Water Solubility: 4.1 mg/mL · Soluble in water. 4.1 mg/mL in water at 25°C
Sensitive: Light Sensitive
BRN: 2154 · 2154
InChI: 1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
InChIKey: KTZQTRPPVKQPFO-UHFFFAOYSA-N
SMILES: c1ccc2oncc2c1
CAS DataBase Reference: 271 · 271-95-4(CAS DataBase Reference)
FDA UNII: 879 RKM5NQ · D879RKM5NQ
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335-H227
Precautionary statements: 210 · P210-P280-P403+P235-P501-P210e-P261-P280a-P305+P351+P338-P405-P501a
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
F: 8 · 8
HS Code: 2934.99 · 2934.99.4400
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 33 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 8
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 2934.99.4400
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319-H335-H227
Precautionary statements: P210-P280-P403+P235-P501-P210e-P261-P280a-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 2 items

Uses1,2-Benzisoxazole derivative zonisamide is a novel antiepileptic drug and is effective for the treatment of partial seizures. 1,2-Benzisoxazole is a potential substrates of rabbit liver aldehyde oxidase. It is used to produce 5-nitro-benzo[d]isoxazole. It is involved in manufacturing medicines ( antiepileptics and antipsychotics).

General Description1,2-Benzisoxazole derivative zonisamide is a novel antiepileptic drug and is effective for the treatment of partial seizures. 1,2-Benzisoxazole is a potential substrates of rabbit liver aldehyde oxidase.