1,3-benzothiazol-2-ylmethanol

• ChemBase ID: 80535
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: n1c(sc2ccccc12)CO
• Canonical SMILES: OCc1nc2c(s1)cccc2
• InChI: InChI=1S/C8H7NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2
• InChIKey: PQXMQZYDBQBWNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazol-2-ylmethanol
• IUPAC Traditional name: 1,3-benzothiazol-2-ylmethanol
• Synonyms: 1,3-Benzothiazol-2-ylmethanol; 2-(Hydroxymethyl)-1,3-benzothiazole; 1,3-benzothiazol-2-ylmethanol; 2-(Hydroxymethyl)benzothiazole; 2-Benzothiazolemethanol; Benzothiazol-2-yl-methanol; 2-苯并噻唑甲醇

Database IDs

• CAS Number: 37859-42-0
• MDL Number: MFCD00226293
• PubChem SID: 162067655
• PubChem CID: 268122

CALCULATED PROPERTIES

• Acid pKa: 13.428446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4192594
• LogD (pH = 7.4): 1.4192877
• Log P: 1.4192884
• Molar Refractivity: 43.2716 cm^3
• Polarizability: 18.080875 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C; 96-100°C; 97-98°C
• Partition Coefficient: 1.171
• Hydrophobicity(logP): 1.042

Safety Information

• Storage Warning: Irritant/Harmful
• TSCA Listed: 否

Product Information

• Purity: 95%; 95+%; 97%