2-chloro-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 58815
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: c1(nc2c(n1C)cccc2)Cl
• Canonical SMILES: Cn1c(Cl)nc2c1cccc2
• InChI: InChI=1S/C8H7ClN2/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3
• InChIKey: UXZYKSFMGDWHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-chloro-1-methyl-1,3-benzodiazole
• Synonyms: 2-Chloro-1-methyl-1H-benzimidazole; 2-chloro-1-methyl-1H-benzo[d]imidazole; 2-chloro-1-methyl-1H-1,3-benzodiazole; 2-chloro-1-methyl-1h-benzoimidazole

Database IDs

• CAS Number: 1849-02-1
• MDL Number: MFCD00769821
• PubChem SID: 162063578
• PubChem CID: 663080

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3952985
• LogD (pH = 7.4): 2.3971705
• Log P: 2.3971944
• Molar Refractivity: 44.8911 cm^3
• Polarizability: 18.358759 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Partition Coefficient: 2.637
• Hydrophobicity(logP): 2.329

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%