4-(2-methylphenoxy)aniline hydrochloride

• ChemBase ID: 20128
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: c1(Oc2ccc(N)cc2)c(C)cccc1.Cl
• Canonical SMILES: Nc1ccc(cc1)Oc1ccccc1C.Cl
• InChI: InChI=1S/C13H13NO.ClH/c1-10-4-2-3-5-13(10)15-12-8-6-11(14)7-9-12;/h2-9H,14H2,1H3;1H
• InChIKey: XRKANFQZAGDYRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenoxy)aniline hydrochloride
• IUPAC Traditional name: 4-(2-methylphenoxy)aniline hydrochloride
• Synonyms: 4-(2-Methylphenoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD09879178
• PubChem SID: 160983435
• PubChem CID: 45075260

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1252284
• LogD (pH = 7.4): 3.1575994
• Log P: 3.1580284
• Molar Refractivity: 62.0404 cm^3
• Polarizability: 23.589384 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false