5-methyl-2-phenoxyaniline hydrochloride

• ChemBase ID: 235805
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: c1(c(cc(cc1)C)N)Oc1ccccc1.Cl
• Canonical SMILES: Cc1ccc(c(c1)N)Oc1ccccc1.Cl
• InChI: InChI=1S/C13H13NO.ClH/c1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11;/h2-9H,14H2,1H3;1H
• InChIKey: RKJFCHRBYIPQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenoxyaniline hydrochloride
• IUPAC Traditional name: 5-methyl-2-phenoxyaniline hydrochloride
• Synonyms: 5-methyl-2-phenoxyaniline hydrochloride

Database IDs

• MDL Number: MFCD22196454
• PubChem SID: 164291715
• PubChem CID: 71755582

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1552706
• LogD (pH = 7.4): 3.1579936
• Log P: 3.1580284
• Molar Refractivity: 62.0404 cm^3
• Polarizability: 23.589983 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.692

Product Information

• Purity: 95%