(2-chloro-1,3-thiazol-5-yl)methanol

• ChemBase ID: 42124
• Molecular Formular: C4H4ClNOS
• Molecular Mass: 149.59866
• Monoisotopic Mass: 148.97021243
• SMILES: c1(ncc(s1)CO)Cl
• Canonical SMILES: OCc1cnc(s1)Cl
• InChI: InChI=1S/C4H4ClNOS/c5-4-6-1-3(2-7)8-4/h1,7H,2H2
• InChIKey: PEOOQVDIOJQJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-1,3-thiazol-5-yl)methanol
• IUPAC Traditional name: (2-chloro-1,3-thiazol-5-yl)methanol
• Synonyms: (2-Chloro-1,3-thiazol-5-yl)methanol; (2-Chlorothiazol-5-yl)methanol; (2-Chloro-1,3-thiazol-5-yl)methanol; 2-Chloro-5-(hydroxymethyl)-1,3-thiazole

Database IDs

• CAS Number: 145015-15-2
• MDL Number: MFCD03001277
• PubChem SID: 162046887
• PubChem CID: 2763180

CALCULATED PROPERTIES

• Acid pKa: 13.658103
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91114014
• LogD (pH = 7.4): 0.9111423
• Log P: 0.9111426
• Molar Refractivity: 32.8923 cm^3
• Polarizability: 12.7022295 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96 °C @ 0.2 mm Hg; 96°C/0.2mm
• Hydrophobicity(logP): 0.21

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95%; 95+%