4-(2-methyl-1,3-thiazol-4-yl)phenol

• ChemBase ID: 155828
• Molecular Formular: C10H9NOS
• Molecular Mass: 191.24956
• Monoisotopic Mass: 191.04048491
• SMILES: Cc1nc(cs1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1csc(n1)C
• InChI: InChI=1S/C10H9NOS/c1-7-11-10(6-13-7)8-2-4-9(12)5-3-8/h2-6,12H,1H3
• InChIKey: HOAYTTLLVORNLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1,3-thiazol-4-yl)phenol
• IUPAC Traditional name: 4-(2-methyl-1,3-thiazol-4-yl)phenol
• Synonyms: 4-(2-Methyl-4-thiazolyl)phenol; 4-(2-methyl-1,3-thiazol-4-yl)phenol; 4-(4-Hydroxyphenyl)-2-methylthiazole

Database IDs

• CAS Number: 30686-73-8
• MDL Number: MFCD02642878
• Beilstein Number: 1104995
• PubChem SID: 162249966; 24889204
• PubChem CID: 591743

CALCULATED PROPERTIES

• Acid pKa: 9.474663
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4840918
• LogD (pH = 7.4): 2.480989
• Log P: 2.4846137
• Molar Refractivity: 52.4522 cm^3
• Polarizability: 21.411177 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 2.622

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 95%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C10H9NOS

DETAILS

Sigma Aldrich - 89283

Application
suitable as enhancer for luminol chemiluminescence
Other Notes
Potent peroxidase chemiluminescence enhancer for HRP1