2-chloro-5-(chloromethyl)-1,3-thiazole

• ChemBase ID: 63888
• Molecular Formular: C4H3Cl2NS
• Molecular Mass: 168.04432
• Monoisotopic Mass: 166.93632546
• SMILES: c1(ncc(s1)CCl)Cl
• Canonical SMILES: ClCc1cnc(s1)Cl
• InChI: InChI=1S/C4H3Cl2NS/c5-1-3-2-7-4(6)8-3/h2H,1H2
• InChIKey: VRMUIVKEHJSADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(chloromethyl)-1,3-thiazole
• IUPAC Traditional name: 2-chloro-5-(chloromethyl)-1,3-thiazole
• Synonyms: 2-Chloro-5-(chloromethyl)-1,3-thiazole; 2-CHLORO-5-CHLOROMETHYLTHIAZOLE; 2-Chloro-5-(chloromethyl)thiazole; 2-Chloro-5-thiazolylmethyl chloride; 2-Chloro-5-chloromethylthiazole; 2-氯-5-氯甲基噻唑

Database IDs

• CAS Number: 105827-91-6
• MDL Number: MFCD01073549
• Beilstein Number: 5861439
• PubChem SID: 162029627
• PubChem CID: 2763179

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2657313
• LogD (pH = 7.4): 2.2657344
• Log P: 2.2657344
• Molar Refractivity: 35.9433 cm^3
• Polarizability: 13.9287405 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31 - 33°C; 31°C
• Refractive Index: n20/D 1.571
• Hydrophobicity(logP): 1.81

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H314-H317-H411
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC); 95%; 97%; 98%
• Grade: analytical standard
• Empirical Formula (Hill Notation): C4H3Cl2NS