4-(4-chlorophenyl)-1,3-thiazol-2-ol

• ChemBase ID: 141148
• Molecular Formular: C9H6ClNOS
• Molecular Mass: 211.66804
• Monoisotopic Mass: 210.9858625
• SMILES: c1cc(ccc1c1csc(n1)O)Cl
• Canonical SMILES: Clc1ccc(cc1)c1csc(n1)O
• InChI: InChI=1S/C9H6ClNOS/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
• InChIKey: XODFWCAVOQHJFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1,3-thiazol-2-ol
• IUPAC Traditional name: 4-(4-chlorophenyl)-1,3-thiazol-2-ol
• Synonyms: 4-(4-chlorophenyl)-1,3-thiazol-2-ol; 4-(4-Chlorophenyl)-2-thiazolol; 4-(4-Chlorophenyl)-2-hydroxythiazole; 4-(4-氯苯基)-2-噻唑醇; 4-(4-氯苯基)-2-羟基噻唑

Database IDs

• CAS Number: 2103-98-2
• MDL Number: MFCD02089965
• PubChem SID: 162235383
• PubChem CID: 244634

CALCULATED PROPERTIES

• Acid pKa: 8.684739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6495633
• LogD (pH = 7.4): 3.6286294
• Log P: 3.6498437
• Molar Refractivity: 52.2896 cm^3
• Polarizability: 21.534172 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C; 222-226 °C
• Hydrophobicity(logP): 3.668

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H6ClNOS

DETAILS

Sigma Aldrich - 688134

Packaging
5 g in glass bottle