CAS 16263-52-8 3-Chloro-1,2-benzoxazole (HCID 2779780)

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Basic information

CAS: 16263-52-8
Standard SMILES: Clc1noc2ccccc12
InChIKey: INWUFXPCLZRSBH-UHFFFAOYSA-N
Molecular formula: C7H4ClNO
Average molar mass: 153.56 g/mol
Monoisotopic mass: 152.99814143

Names & identifiers

Preferred name: 3-Chloro-1,2-benzoxazole
IUPAC: 3-chloro-1,2-benzoxazole
English name: 3-Chloro-1,2-benzisoxazole
Molecular formula: C7H4ClNO
Molecular weight: 153.57

Names & synonyms

3-chloro-1,2-benzoxazoleRefChem:499590855-152-83-chloro-1,2-benzisoxazole16263-52-83-chlorobenzo[d]isoxazoleMFCD034073143-Chlorobenzisoxazole3-Chloro-12-benzisoxazole3-Chloro-1,2-BenzoisoxazoleSCHEMBL210393orb3030501

Show more names

3-Chloro-1,2-benzisooxazole1,2-Benzisoxazole, 3-chloro-1,2-Benzisoxazole,3-chloro-(8CI,9CI)

DTXSID00381548INWUFXPCLZRSBH-UHFFFAOYSA-NFr13781SBB054625AKOS005199053CS-W019471FS-2618MB02698

Database identifiers

CAS: 16263-52-8
PubChem CID: 2779780
DTXSID: DTXSID00381548
EC Number: 855-152-8

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 26 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 131

Physicochemical properties

Melting point: 31 °C · 31 °C
Boiling point: 251.2 · 251.2±13.0 °C(Predicted)
Density: 1.377 · 1.377±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -5.47 · -5.47±0.30(Predicted)
Appearance: 31 °C · Light yellow to yellow 31°C Liquid
InChI: InChI=1S/C7H4ClNO/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H
InChIKey: INWUFXPCLZRSBH-UHFFFAOYSA-N
SMILES: O1C2=C(C=CC=C2)C(Cl)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements

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 3 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

hs_code: 2934999090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Hazard statements: H315-H319-H335
Precautionary statements: P261-P271-P280

Chemistry & industry

Applications

Uses3-Chloro-1,2-benzisoxazole can be used as reactant/reagent in preparation of piperazine and piperidine cyclohexyl derivatives and their application in treating psychoneurosis.