3-(5-chloro-1,3-benzoxazol-2-yl)aniline

• ChemBase ID: 33164
• Molecular Formular: C13H9ClN2O
• Molecular Mass: 244.67636
• Monoisotopic Mass: 244.0403406
• SMILES: n1c(oc2c1cc(cc2)Cl)c1cc(N)ccc1
• Canonical SMILES: Clc1ccc2c(c1)nc(o2)c1cccc(c1)N
• InChI: InChI=1S/C13H9ClN2O/c14-9-4-5-12-11(7-9)16-13(17-12)8-2-1-3-10(15)6-8/h1-7H,15H2
• InChIKey: QZWFTMFERGNVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-1,3-benzoxazol-2-yl)aniline
• IUPAC Traditional name: 3-(5-chloro-1,3-benzoxazol-2-yl)aniline
• Synonyms: 3-(5-chlorobenzo[d]oxazol-2-yl)aniline; 3-(5-Chloro-1,3-benzoxazol-2-yl)aniline; 2-(3-Aminophenyl)-5-chloro-1,3-benzoxazole

Database IDs

• MDL Number: MFCD01186082
• PubChem SID: 160996471
• PubChem CID: 721056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1180184
• LogD (pH = 7.4): 3.1197324
• Log P: 3.1197543
• Molar Refractivity: 77.3299 cm^3
• Polarizability: 27.116762 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false