4-Chloro-2-(5-isoxazolyl)phenol

HCID 4199500

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 86176-56-9
Standard SMILES: Oc1ccc(Cl)cc1-c1ccno1
InChIKey: AAJXJLYUWKMQNO-UHFFFAOYSA-N
Molecular formula: C9H6ClNO2
Average molar mass: 195.6 g/mol

Names & identifiers

Preferred name: 4-Chloro-2-(5-isoxazolyl)phenol
IUPAC: 4-chloro-2-(1,2-oxazol-5-yl)phenol
English name: 4-Chloro-2-(isoxazol-5-yl)phenol
Molecular formula: C9H6ClNO2
Molecular weight: 195.6

Names & synonyms

4-Chloro-2-(5-isoxazolyl)phenolRefChem:520934622-284-086176-56-94-chloro-2-(isoxazol-5-yl)phenol4-chloro-2-isoxazol-5-yl-phenol4-chloro-2-(1,2-oxazol-5-yl)phenolMFCD00218660CHEMBL45413085-(5'-Chloro-2'-hydroxyphenyl)-isoxazole4-chloro-2-isoxazol-5-ylphenolSCHEMBL2794646

Show more names

2-(5-Isoxazole)-4-Chlorophenol5-Chloro-2-hydroxyphenyl isoxazolePhenol, 4-chloro-2-(5-isoxazolyl)-5-(5-chloro-2-hydroxylphenyl)isoxazole5-(5-CHLORO-2-HYDROXYPHENYL)-ISOXAZOLE5-(2`-hydroxy-5`-chlorophenyl)isoxazoleJRH-01903, 4-Chloro-2-(isoxazol-5-yl)phenol, 97%

DTXSID30425580AAJXJLYUWKMQNO-UHFFFAOYSA-N(6E)-4-chloro-6-(2H-1,2-oxazol-5-ylidene)cyclohexa-2,4-dien-1-oneBDBM50534972AKOS005175088FC65973AS-76197CS-0043574

Database identifiers

CAS: 86176-56-9
PubChem CID: 4199500
DTXSID: DTXSID30425580
ChEMBL: CHEMBL4541308
EC Number: 622-284-0
Nikkaji: J996.092I

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 179

Physicochemical properties

Melting point: 200 · 200-204°C
Boiling point: 354 · 354.0±27.0 °C(Predicted)
Density: 1.386 · 1.386±0.06 g/cm3(Predicted)
pka: 8.3 · 8.30±0.43(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 a-P304+P340-P405-P501a-P261-P305+P351+P338 · P280a-P304+P340-P405-P501a-P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090

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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.