4-bromo-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 246743
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: n1c2c(n(c1)C)cccc2Br
• Canonical SMILES: Cn1cnc2c1cccc2Br
• InChI: InChI=1S/C8H7BrN2/c1-11-5-10-8-6(9)3-2-4-7(8)11/h2-5H,1H3
• InChIKey: RQJWIWNNDYLKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-bromo-1-methyl-1,3-benzodiazole
• Synonyms: 4-bromo-1-methyl-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD18378523
• PubChem SID: 164302653
• PubChem CID: 67993271

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1621
• LogD (pH = 7.4): 2.2506409
• Log P: 2.2519326
• Molar Refractivity: 47.488 cm^3
• Polarizability: 19.124857 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 2.47

Product Information

• Purity: 95%