2-(1H-1,3-benzodiazol-2-yl)aniline

• ChemBase ID: 14215
• Molecular Formular: C13H11N3
• Molecular Mass: 209.24654
• Monoisotopic Mass: 209.09529737
• SMILES: c1(c2c(cccc2)N)[nH]c2c(n1)cccc2
• Canonical SMILES: Nc1ccccc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H11N3/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,14H2,(H,15,16)
• InChIKey: YWNXHTNWOQHFRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)aniline
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)aniline
• Synonyms: 2-(2-Aminophenyl)-1H-benzimidazole; 2-(1H-Benzoimidazol-2-yl)-phenylamine; 2-(1H-benzo[d]imidazol-2-yl)aniline; 2-(2-Aminophenyl)benzimidazole; 2-(1H-Benzo[d]imidazol-2-yl)aniline; 2-(1H-benzimidazol-2-yl)aniline; 2-(2-氨基苯基)-1H-苯并咪唑

Database IDs

• CAS Number: 5805-39-0
• EC Number: 227-361-9
• MDL Number: MFCD00051496
• PubChem SID: 160977522; 24883217
• PubChem CID: 79869

CALCULATED PROPERTIES

• Acid pKa: 11.445181
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3179872
• LogD (pH = 7.4): 2.4532619
• Log P: 2.4553483
• Molar Refractivity: 74.7705 cm^3
• Polarizability: 26.163555 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-215 °C(lit.); 213 - 215°C
• Hydrophobicity(logP): 2.616

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C13H11N3

DETAILS

Sigma Aldrich - 642681

Packaging
5, 25 g in glass bottle