2-methyl-1,3-benzoselenazole

• ChemBase ID: 137080
• Molecular Formular: C8H7NSe
• Molecular Mass: 196.10788
• Monoisotopic Mass: 196.97437023
• SMILES: Cc1nc2ccccc2[se]1
• Canonical SMILES: Cc1nc2c([se]1)cccc2
• InChI: InChI=1S/C8H7NSe/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
• InChIKey: VYFYELQQECQPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzoselenazole
• IUPAC Traditional name: benzoselenazole, 2-methyl-
• Synonyms: 2-Methylbenzoselenazole; 2-甲基-硒氮茚

Database IDs

• CAS Number: 2818-88-4
• MDL Number: MFCD00005557
• Beilstein Number: 112836
• PubChem SID: 162231345
• PubChem CID: 17782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.918465
• LogD (pH = 7.4): 1.9196844
• Log P: 1.9197
• Molar Refractivity: 48.9285 cm^3
• Polarizability: 14.136443 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28.5-30 °C(lit.)
• Boiling Point: 140 °C/51 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Refractive Index: n20/D 1.652(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H7NSe