[3-(2-chlorophenoxy)phenyl]methanamine

• ChemBase ID: 245829
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: O(c1c(Cl)cccc1)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)Oc1ccccc1Cl
• InChI: InChI=1S/C13H12ClNO/c14-12-6-1-2-7-13(12)16-11-5-3-4-10(8-11)9-15/h1-8H,9,15H2
• InChIKey: CRNMUKQUKVMEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-chlorophenoxy)phenyl]methanamine
• IUPAC Traditional name: [3-(2-chlorophenoxy)phenyl]methanamine
• Synonyms: [3-(2-chlorophenoxy)phenyl]methanamine

Database IDs

• MDL Number: MFCD19613866
• PubChem SID: 164301739
• PubChem CID: 58104353

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.22699049
• LogD (pH = 7.4): 1.2486572
• Log P: 3.203346
• Molar Refractivity: 65.577 cm^3
• Polarizability: 25.90572 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.675

Product Information

• Purity: 95%