3-(1,3-benzoxazol-2-yl)aniline

• ChemBase ID: 14391
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: c1(c2cc(ccc2)N)nc2c(o1)cccc2
• Canonical SMILES: Nc1cccc(c1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C13H10N2O/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,14H2
• InChIKey: WHVJDKRJPAKQIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzoxazol-2-yl)aniline
• IUPAC Traditional name: 3-(1,3-benzoxazol-2-yl)aniline
• Synonyms: 3-(benzo[d]oxazol-2-yl)aniline; 3-Benzooxazol-2-yl-phenylamine; 3-(benzooxazol-2-yl)phenylamine

Database IDs

• CAS Number: 41373-36-8
• MDL Number: MFCD00579110
• PubChem SID: 160977698
• PubChem CID: 720987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5127606
• LogD (pH = 7.4): 2.5156724
• Log P: 2.5157096
• Molar Refractivity: 72.5251 cm^3
• Polarizability: 25.307388 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.203

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%; 97%; 98%