6-methoxy-2-methyl-1,3-benzothiazole

• ChemBase ID: 118805
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: n1c(sc2c1ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C9H9NOS/c1-6-10-8-4-3-7(11-2)5-9(8)12-6/h3-5H,1-2H3
• InChIKey: DYHLJSUORLPGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-methyl-1,3-benzothiazole
• IUPAC Traditional name: 6-methoxy-2-methyl-1,3-benzothiazole
• Synonyms: 6-methoxy-2-methyl-1,3-benzothiazole; 6-Methoxy-2-methylbenzothiazole; 6-甲氧基-2-甲基苯并噻唑

Database IDs

• CAS Number: 2941-72-2
• EC Number: 220-931-8
• MDL Number: MFCD00005795
• Beilstein Number: 4457
• PubChem SID: 24847921; 162102862
• PubChem CID: 76254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0767124
• LogD (pH = 7.4): 2.078838
• Log P: 2.0788653
• Molar Refractivity: 48.0326 cm^3
• Polarizability: 19.889118 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: clear deep yellow liquid (clear)
• Melting Point: 127 - 128°C
• Flash Point: 109 °C; 109°C(228°F); 228.2 °F
• Density: 1.204; 1.204 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.612(lit.)
• Partition Coefficient: 1.984
• Hydrophobicity(logP): 2.877

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C9H9NOS

DETAILS

Sigma Aldrich - 129682

Packaging
1 g in glass bottle