2-methoxy-1,3-benzothiazole

• ChemBase ID: 142706
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: COc1nc2ccccc2s1
• Canonical SMILES: COc1nc2c(s1)cccc2
• InChI: InChI=1S/C8H7NOS/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
• InChIKey: OJKLTHIQRARJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1,3-benzothiazole
• IUPAC Traditional name: 2-methoxy-1,3-benzothiazole
• Synonyms: 2-Methoxybenzothiazole; 2-甲氧基苯并噻唑

Database IDs

• CAS Number: 63321-86-8
• MDL Number: MFCD00085624
• PubChem SID: 162236932
• PubChem CID: 96589

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6400495
• LogD (pH = 7.4): 2.6400504
• Log P: 2.6400504
• Molar Refractivity: 43.0652 cm^3
• Polarizability: 18.152042 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38 °C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H7NOS

DETAILS

Sigma Aldrich - 707104

包装
1, 5 g in glass bottle