2-chloro-1,3-thiazole

• ChemBase ID: 66563
• Molecular Formular: C3H2ClNS
• Molecular Mass: 119.57268
• Monoisotopic Mass: 118.95964775
• SMILES: s1c(ncc1)Cl
• Canonical SMILES: Clc1nccs1
• InChI: InChI=1S/C3H2ClNS/c4-3-5-1-2-6-3/h1-2H
• InChIKey: KLEYVGWAORGTIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-thiazole
• IUPAC Traditional name: 2-chloro-1,3-thiazole
• Synonyms: 2-Chlorothiazole; 2-Chloro-1,3-thiazole; 2-Chlorothiazole; 2-氯噻唑

Database IDs

• CAS Number: 3034-52-4
• EC Number: 221-228-9
• MDL Number: MFCD00210701
• PubChem SID: 162032300
• PubChem CID: 76429

CALCULATED PROPERTIES

• Log P: 1.5460529
• Molar Refractivity: 26.2923 cm^3
• Polarizability: 10.189752 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5460455
• LogD (pH = 7.4): 1.5460528

PROPERTIES

Physical Property

• Boiling Point: 145-146°C
• Flash Point: 129.2 °F; 54 °C; 54.4°C
• Density: 1.393; 1.393 g/mL at 25 °C
• Refractive Index: n20/D 1.551
• Hydrophobicity(logP): 1.248

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%; 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C3H2ClNS

DETAILS

Sigma Aldrich - 723452

Packaging
1 g in glass bottle