1-(1-methyl-5-nitro-1H-1,3-benzodiazol-2-yl)ethan-1-ol

• ChemBase ID: 54394
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: n1c(n(c2c1cc([N+](=O)[O-])cc2)C)C(O)C
• Canonical SMILES: CC(c1nc2c(n1C)ccc(c2)[N+](=O)[O-])O
• InChI: InChI=1S/C10H11N3O3/c1-6(14)10-11-8-5-7(13(15)16)3-4-9(8)12(10)2/h3-6,14H,1-2H3
• InChIKey: FEZKCWBNANSUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-5-nitro-1H-1,3-benzodiazol-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(1-methyl-5-nitro-1,3-benzodiazol-2-yl)ethanol
• Synonyms: 1-(1-Methyl-5-nitro-1H-1,3-benzodiazol-2-yl)-ethan-1-ol; 1-(1-methyl-5-nitro-1H-1,3-benzodiazol-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD00222226
• PubChem SID: 162059157
• PubChem CID: 2859065

CALCULATED PROPERTIES

• Acid pKa: 13.831834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2963319
• LogD (pH = 7.4): 1.2977272
• Log P: 1.2977452
• Molar Refractivity: 57.8267 cm^3
• Polarizability: 22.585432 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181 °C; 179-181°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%