5-methoxy-2-methyl-1,3-benzoselenazole

• ChemBase ID: 138668
• Molecular Formular: C9H9NOSe
• Molecular Mass: 226.13386
• Monoisotopic Mass: 226.98493491
• SMILES: Cc1nc2cc(ccc2[se]1)OC
• Canonical SMILES: COc1ccc2c(c1)nc([se]2)C
• InChI: InChI=1S/C9H9NOSe/c1-6-10-8-5-7(11-2)3-4-9(8)12-6/h3-5H,1-2H3
• InChIKey: LVIYTMFDCXRSDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-methyl-1,3-benzoselenazole
• IUPAC Traditional name: 5-methoxy-2-methyl-1,3-benzoselenazole
• Synonyms: 5-Methoxy-2-methylbenzselenazole; 5-Methoxy-2-methylbenzoselenazole; 5-甲氧基-2-甲基苯并硒唑; 5-甲氧基-2-甲基苯并硒杂唑

Database IDs

• CAS Number: 2946-17-0
• EC Number: 220-956-4
• MDL Number: MFCD00005558
• PubChem SID: 162232919; 24896660
• PubChem CID: 76274

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6634787
• LogD (pH = 7.4): 1.6669555
• Log P: 1.667
• Molar Refractivity: 55.3917 cm^3
• Polarizability: 16.695139 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-117 °C/1 mmHg(lit.); 115-117°C/1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.490; 1.491 g/mL at 25 °C(lit.)
• Refractive Index: 1.6390; n20/D 1.639(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2810; UN3440
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/25-33-50/53
• Safety Statements: 1/2-20/21-28-45-60-61; 20/21-28-45-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331-H373-H400-H410; H301-H331-H373-H410
• GHS Precautionary statements: P260-P261-P301+P310-P321-P405-P501A; P261-P273-P301 + P310-P311-P501
• RID/ADR: UN 2810 6.1/PG 2

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C9H9NOSe

DETAILS

Sigma Aldrich - M15206

Packaging
5 g in glass bottle