4-(1,3-Thiazol-2-yl)phenol

HCID 223840

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Basic information

CAS: 81015-49-8
Standard SMILES: Oc1ccc(-c2nccs2)cc1
InChIKey: PXNRJZLHXKIISI-UHFFFAOYSA-N
Molecular formula: C9H7NOS
Average molar mass: 177.22 g/mol
Monoisotopic mass: 177.02483484

Names & identifiers

Preferred name: 4-(1,3-Thiazol-2-yl)phenol
IUPAC: 4-(1,3-thiazol-2-yl)phenol
English name: 4-(2-THIAZOLYL)PHENOL
Molecular formula: C9H7NOS
Molecular weight: 177.22

Names & synonyms

4-(1,3-thiazol-2-yl)phenolDTXSID601001708RefChem:510186DTXCID501428654678-944-34-(2-Thiazolyl)phenol81015-49-84-(THIAZOL-2-YL)PHENOLMFCD07368615MLS002638232NSC118904-thiazol-2-ylphenol

Show more names

2-(4-chlorophenyl)thiazole4-(2-Thiazolyl)4-(2-Thiazolyl)phenol84-(2-Thiazolyl)phenol95%Phenol, 4-(2-thiazolyl)-4-(2-THIAZOLYL)PHENOL 95%4-(3H-1,3-thiazol-2-ylidene)cyclohexa-2,5-dien-1-one

4-Thiazol-2-yl-phenol4-(Thiazol-2-vl)-phenol4-(Thiazol-2-yl)-phenol2-(4-Hydroxyphenyl)thiazoleSCHEMBL466424SCHEMBL4664262-(4-hydroxyphenyl)-thiazoleorb3022643

Database identifiers

CAS: 81015-49-8
PubChem CID: 223840
DTXSID: DTXSID601001708
ChEMBL: CHEMBL2131269
EC Number: 678-944-3
Nikkaji: J1.524.682K

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 61.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 145

Physicochemical properties

Melting point: 162 · 162-165℃
Boiling point: 348.525 · 348.525±44.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.305 · 1.305±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
storage temp.: Store at room temperature
pka: 8.784 · 8.784±0.15(predicted)
Appearance: Light yellow to yellow Solid
InChI: 1S/C9H7NOS/c11-8-3-1-7(2-4-8)9-10-5-6-12-9/h1-6,11H
InChIKey: PXNRJZLHXKIISI-UHFFFAOYSA-N
SMILES: [s]1c(ncc1)c2ccc(cc2)O
CAS DataBase Reference: 81015 · 81015-49-8
UNSPSC Code: 12352100 · 12352100
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 h-P305+P351+P338 · P280h-P305+P351+P338
WGK Germany: 3 · WGK 3
HS Code: 2934100090 · 2934100090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.