2-chloro-4-phenyl-1,3-thiazole

• ChemBase ID: 123630
• Molecular Formular: C9H6ClNS
• Molecular Mass: 195.66864
• Monoisotopic Mass: 194.99094788
• SMILES: n1c(scc1c1ccccc1)Cl
• Canonical SMILES: Clc1scc(n1)c1ccccc1
• InChI: InChI=1S/C9H6ClNS/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-6H
• InChIKey: PNWMACLGSAOQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-phenyl-1,3-thiazole
• IUPAC Traditional name: 2-chloro-4-phenyl-1,3-thiazole
• Synonyms: 2-chloro-4-phenylthiazole; 2-Chloro-4-phenylthiazole; 2-chloro-4-phenyl-1,3-thiazole; 2-氯-4-苯基噻唑

Database IDs

• CAS Number: 1826-23-9
• MDL Number: MFCD00956371
• PubChem SID: 162217983
• PubChem CID: 2761359

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5791278
• LogD (pH = 7.4): 3.5791285
• Log P: 3.5791285
• Molar Refractivity: 51.0565 cm^3
• Polarizability: 21.031496 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-58 °C; 55 - 57°C
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 3.346

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: 26-39
• 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): C9H6ClNS

DETAILS

Sigma Aldrich - 688150

Packaging
1 g in glass bottle