[(5-chloro-1,3-benzoxazol-2-yl)methyl](methyl)amine

• ChemBase ID: 42891
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: n1c2c(oc1CNC)ccc(c2)Cl
• Canonical SMILES: CNCc1nc2c(o1)ccc(c2)Cl
• InChI: InChI=1S/C9H9ClN2O/c1-11-5-9-12-7-4-6(10)2-3-8(7)13-9/h2-4,11H,5H2,1H3
• InChIKey: UTUDOEKMJVZXSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-1,3-benzoxazol-2-yl)methyl](methyl)amine
• IUPAC Traditional name: [(5-chloro-1,3-benzoxazol-2-yl)methyl](methyl)amine
• Synonyms: (5-Chloro-1,3-benzoxazol-2-yl)-N-methylmethanamine

Database IDs

• MDL Number: MFCD09972215
• PubChem SID: 162047654
• PubChem CID: 25918815

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7167317
• LogD (pH = 7.4): 0.99681354
• Log P: 1.5554254
• Molar Refractivity: 50.1029 cm^3
• Polarizability: 20.897516 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141 °C; 139-141°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%