2-nonyl-1H-1,3-benzodiazole

• ChemBase ID: 138863
• Molecular Formular: C16H24N2
• Molecular Mass: 244.37516
• Monoisotopic Mass: 244.19394878
• SMILES: CCCCCCCCCc1[nH]c2ccccc2n1
• Canonical SMILES: CCCCCCCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H24N2/c1-2-3-4-5-6-7-8-13-16-17-14-11-9-10-12-15(14)18-16/h9-12H,2-8,13H2,1H3,(H,17,18)
• InChIKey: YECSLYXTXWSKBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nonyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-nonyl-1H-1,3-benzodiazole
• Synonyms: 2-Nonyl benzimidazole; 2-壬基苯并咪唑

Database IDs

• CAS Number: 5851-50-3
• MDL Number: MFCD00087614
• PubChem SID: 24878324; 162233114
• PubChem CID: 252336

CALCULATED PROPERTIES

• Acid pKa: 12.552445
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5050135
• LogD (pH = 7.4): 5.1707497
• Log P: 5.195085
• Molar Refractivity: 76.2431 cm^3
• Polarizability: 31.241163 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 126-128 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H24N2