3-chloro-4-(pyrimidin-2-yloxy)aniline

• ChemBase ID: 41040
• Molecular Formular: C10H8ClN3O
• Molecular Mass: 221.64302
• Monoisotopic Mass: 221.03558957
• SMILES: c1(Oc2c(cc(N)cc2)Cl)ncccn1
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1ncccn1
• InChI: InChI=1S/C10H8ClN3O/c11-8-6-7(12)2-3-9(8)15-10-13-4-1-5-14-10/h1-6H,12H2
• InChIKey: YCDMLCQFVZCCBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(pyrimidin-2-yloxy)aniline
• IUPAC Traditional name: 3-chloro-4-(pyrimidin-2-yloxy)aniline
• Synonyms: 2-(4-Amino-2-chlorophenoxy)pyrimidine; 3-Chloro-4-(pyrimidin-2-yloxy)aniline; 3-Chloro-4-(2-pyrimidinyloxy)phenylamine

Database IDs

• MDL Number: MFCD00244331
• PubChem SID: 162045803
• PubChem CID: 2763770

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0020227
• LogD (pH = 7.4): 2.0039034
• Log P: 2.0039275
• Molar Refractivity: 58.4143 cm^3
• Polarizability: 21.927053 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175 °C; 173-175°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%