(2-chloro-6-phenoxyphenyl)methanamine

• ChemBase ID: 81339
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: O(c1c(c(ccc1)Cl)CN)c1ccccc1
• Canonical SMILES: NCc1c(cccc1Cl)Oc1ccccc1
• InChI: InChI=1S/C13H12ClNO/c14-12-7-4-8-13(11(12)9-15)16-10-5-2-1-3-6-10/h1-8H,9,15H2
• InChIKey: SNTOZVXKDWQFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-6-phenoxyphenyl)methanamine
• IUPAC Traditional name: (2-chloro-6-phenoxyphenyl)methanamine
• Synonyms: 2-Chloro-6-phenoxybenzylamine

Database IDs

• CAS Number: 175136-89-7
• MDL Number: MFCD00052915
• PubChem SID: 162068458
• PubChem CID: 2777206

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.34110776
• LogD (pH = 7.4): 1.7499834
• Log P: 3.203346
• Molar Refractivity: 65.577 cm^3
• Polarizability: 25.891214 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%