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

• ChemBase ID: 120542
• Molecular Formular: C13H9ClN2O
• Molecular Mass: 244.67636
• Monoisotopic Mass: 244.0403406
• SMILES: c1(nc2c(o1)cccc2)c1c(ccc(c1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)c1nc2c(o1)cccc2)Cl
• InChI: InChI=1S/C13H9ClN2O/c14-10-6-5-8(15)7-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2
• InChIKey: ZSFXYTRJAYXWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzoxazol-2-yl)-4-chloroaniline
• IUPAC Traditional name: 3-(1,3-benzoxazol-2-yl)-4-chloroaniline
• Synonyms: 3-(benzo[d]oxazol-2-yl)-4-chloroaniline

Database IDs

• PubChem SID: 162214895
• PubChem CID: 721037

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1189244
• LogD (pH = 7.4): 3.1197438
• Log P: 3.1197543
• Molar Refractivity: 77.3299 cm^3
• Polarizability: 27.12189 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true