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

• ChemBase ID: 40627
• Molecular Formular: C10H8ClNOS
• Molecular Mass: 225.69462
• Monoisotopic Mass: 225.00151256
• SMILES: c1(ncc(s1)COc1ccccc1)Cl
• Canonical SMILES: Clc1ncc(s1)COc1ccccc1
• InChI: InChI=1S/C10H8ClNOS/c11-10-12-6-9(14-10)7-13-8-4-2-1-3-5-8/h1-6H,7H2
• InChIKey: DKLDULIVLVOTMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(phenoxymethyl)-1,3-thiazole
• IUPAC Traditional name: 2-chloro-5-(phenoxymethyl)-1,3-thiazole
• Synonyms: (2-Chloro-1,3-thiazol-5-yl)methyl phenyl ether

Database IDs

• MDL Number: MFCD01443853
• PubChem SID: 162045390
• PubChem CID: 1484579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2452917
• LogD (pH = 7.4): 3.245294
• Log P: 3.245294
• Molar Refractivity: 57.1522 cm^3
• Polarizability: 22.228638 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51 °C; 49-51°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%