4-(1,2,3-Thiadiazol-4-Yl)Phenol

HCID 2796860CAS 59834-05-8

Substructure search Find similar structures

Basic information

Standard SMILES: Oc1ccc(-c2csnn2)cc1
InChIKey: WZYGGUZFRLVCJT-UHFFFAOYSA-N
Molecular formula: C8H6N2OS
Average molar mass: 178.21 g/mol
Monoisotopic mass: 178.02008399

Names & identifiers

Preferred name: 4-(1,2,3-Thiadiazol-4-Yl)Phenol
IUPAC: 4-(thiadiazol-4-yl)phenol
English name: 4-(1,2,3-THIADIAZOL-4-YL)PHENOL
Molecular formula: C8H6N2OS
Molecular weight: 178.21

Names & synonyms

4-(1,2,3-Thiadiazol-4-Yl)Phenol59834-05-8DTXSID90383859RefChem:286557DTXCID10334883674-370-24-(thiadiazol-4-yl)phenolMFCD000521064-(1,2,3-thiadiazol-4-yl)-phenolBionet2_000865SCHEMBL1673852WZYGGUZFRLVCJT-UHFFFAOYSA-N

Show more names

4-(4-thiadiazolyl)phenol4-(1,2,3-THIADIAZOL-4-YL)BENZENOLPhenol, 4-(1,2,3-thiadiazol-4-yl)-4-(1,2,3-Thiadiazol-4-yl)phenol 95+%4-(1,2,3-Thiadiazol-4-yl)phenol ,97%4-(4-HYDROXYPHENYL)-1,2,3-THIADIAZOLE

HMS1366H07JCA834054-[1,2,3]thiadiazol-4-yl-phenolSBB0793384-[1,2,3]-thiadiazol-4-yl-phenolAKOS0062294034-(4-hydroxyphenyl)1,2,3-thiadiazole4-(4-hydroxyphenyl)1,2,3-thia-diazole

Database identifiers

CAS: 59834-05-8
PubChem CID: 2796860
DTXSID: DTXSID90383859
EC Number: 674-370-2
Nikkaji: J2.743.330H

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 74.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 148

Physicochemical properties

Boiling point: 105 · 105/0.75mm
form: solid
color: brown
InChI: 1S/C8H6N2OS/c11-7-3-1-6(2-4-7)8-5-12-10-9-8/h1-5,11H
InChIKey: WZYGGUZFRLVCJT-UHFFFAOYSA-N
SMILES: OC1=CC=C(C=C1)C2=CSN=N2
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H290
Precautionary statements: 501 · P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
Hazard Codes: Xi,Xn
Risk Statements: 20 · 20/21/22-36/37/38-22
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

Safety data

wgk: WGK 3
hs_code: 29349990
risk_code: 20/21/22-36/37/38-22
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H314-H290
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405