3-(3-chlorophenyl)-1,2-oxazol-5-amine

• ChemBase ID: 42759
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c1c(noc1N)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(c1)N
• InChI: InChI=1S/C9H7ClN2O/c10-7-3-1-2-6(4-7)8-5-9(11)13-12-8/h1-5H,11H2
• InChIKey: LSTPIZJDZXGQFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(3-chlorophenyl)-1,2-oxazol-5-amine
• Synonyms: 3-(3-Chlorophenyl)-5-isoxazolamine; 3-(3-Chlorophenyl)isoxazol-5-amine; 1-Chloro-3-(5-amino-1,2-oxazol-3-yl)benzene; 5-Amino-3-(3-chlorophenyl)isoxazole

Database IDs

• CAS Number: 86685-95-2
• MDL Number: MFCD07383023
• PubChem SID: 162047522
• PubChem CID: 3382841

CALCULATED PROPERTIES

• Acid pKa: 15.768763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2351866
• LogD (pH = 7.4): 2.2352755
• Log P: 2.2352767
• Molar Refractivity: 51.0227 cm^3
• Polarizability: 20.258698 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%