2-(2'-Hydroxyphenyl)benzothiazole
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Basic information
- CAS
3411-95-8- Standard SMILES
Oc1ccccc1-c1nc2ccccc2s1- InChIKey
MVVGSPCXHRFDDR-UHFFFAOYSA-N- Molecular formula
- C13.H9.N.O.S
- Average molar mass
- 227.28 g/mol
- Monoisotopic mass
- 227.04048508
Overview
2-(1,3-benzothiazol-2-yl)phenol is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by a 2-hydroxyphenyl group at position 2. It has a role as a geroprotector. It is a member of phenols and a member of benzothiazoles.
Names & identifiers
- Preferred name
- 2-(2'-Hydroxyphenyl)benzothiazole
- IUPAC
- 2-(1,3-benzothiazol-2-yl)phenol
- English name
- 2-(2-Hydroxyphenyl)benzothiazole
- Molecular formula
- C13H9NOS
- Molecular weight
- 227.28
Names & synonyms
2-(2-Hydroxyphenyl)benzothiazole3411-95-8Phenol, 2-(2-benzothiazolyl)-o-(2-Benzothiazolyl)phenol2-(2'-hydroxyphenyl)benzothiazole40UQ1I362IDTXSID6063018RefChem:84080DTXCID60387942-(benzo[d]thiazol-2-yl)phenol2-(1,3-Benzothiazol-2-yl)phenol2-(2-Benzothiazolyl)phenol
Show more names
TIMTEC-BB SBB0057872-(2-Hydroxyphenyl)b(2-Benzothiazolyl)phenolo-(2-Benzothiazoyl)phenol2-(2-benzothiazolyl)-pheno
2-(o-Hydroxyphenyl)benzothiazolePhenol, o-2-benzothiazolyl-2-Benzothiazol-2-ylphenolNSC 50512-O-HYDROXYPHENYLBENZOTHIAZOLEMFCD00022869NSC 585482-(2-Hydroxyphenyl)-1,3-benzothiazole
Database identifiers
- CAS
3411-95-8- PubChem CID
- 18874
- DTXSID
DTXSID6063018- ChEMBL
CHEMBL1650632- ChEBI
Properties
Computed structural propertiesFilling in
- XLogP
- 3.9
- Topological polar surface area
- 61.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- Melting point
- 128 · 128-132 °C (lit.)
- Boiling point
- 175 · 175-193 °C
- Density
- 1.2168 · 1.2168 (rough estimate)
- refractive index
- 1.68 · 1.6800 (estimate)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Solubility Insoluble in water; soluble in ethanol
- form
- Solid
- pka
- 8.21 · 8.21(at 25℃)
- color
- White to Light yellow
- PH Range
- 0 uorescence · Non0 uorescence (<9.3) to blue-green 0 uorescence (9.3)
- BRN
- 173026 · 173026
- Major Application
- Organic light emitting devices, electroluminescent devices, laser dyes, photography, plastic scintillation applications, herbicides, eyeglass lenses, cosmetics
- InChI
- 1S/C13H9NOS/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,15H
- InChIKey
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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 45 reports by companies from 5 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 & protection
Protective Action Criteria (PAC)
12 [mg/m3]
130 [mg/m3]
790 [mg/m3]
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SJ7360000
- hs_code
- 29342000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-37/39-24/25
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPhenol, 2-(2-benzothiazolyl)-: ACTIVE
Applications
UsesFluorescent substances such as 2-(2-hydroxyphenyl)benzothiazole have been extensively studied by chemists worldwide as luminescent materials for OLEDs. 2-(2-hydroxyphenyl)benzothiazole is primarily used as a luminescent material.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 2-(1,3-benzothiazol-2-yl)phenol is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by a 2-hydroxyphenyl group at position 2. It has a role as a geroprotector. It is a member of phenols and a member of benzothiazoles.
Related reactions
3 records
Compound notes
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