4-(1,3-benzoxazol-2-yl)aniline

• ChemBase ID: 14561
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: c1(c2ccc(cc2)N)nc2c(o1)cccc2
• Canonical SMILES: Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C13H10N2O/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2
• InChIKey: XZYQBYQGHHGXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzoxazol-2-yl)aniline
• IUPAC Traditional name: 4-(1,3-benzoxazol-2-yl)aniline
• Synonyms: 4-(benzo[d]oxazol-2-yl)aniline; [4-(1,3-benzoxazol-2-yl)phenyl]amine; 4-Benzooxazol-2-yl-phenylamine; 4-(1,3-benzoxazol-2-yl)aniline

Database IDs

• CAS Number: 20934-81-0
• MDL Number: MFCD00453046
• PubChem SID: 160977868
• PubChem CID: 88733

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5147445
• LogD (pH = 7.4): 2.5156975
• Log P: 2.5157096
• Molar Refractivity: 72.5251 cm^3
• Polarizability: 25.302368 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Partition Coefficient: 2.166
• Hydrophobicity(logP): 2.466

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%