4-(3-methylphenoxy)aniline hydrochloride

• ChemBase ID: 20144
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: O(c1cc(ccc1)C)c1ccc(N)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)Oc1cccc(c1)C.Cl
• InChI: InChI=1S/C13H13NO.ClH/c1-10-3-2-4-13(9-10)15-12-7-5-11(14)6-8-12;/h2-9H,14H2,1H3;1H
• InChIKey: OFMIHISHEVMSFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenoxy)aniline hydrochloride
• IUPAC Traditional name: 4-(3-methylphenoxy)aniline hydrochloride
• Synonyms: 4-(3-Methylphenoxy)aniline hydrochloride

Database IDs

• CAS Number: 56705-84-1
• MDL Number: MFCD08447176
• PubChem SID: 160983451
• PubChem CID: 18616419

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1254485
• LogD (pH = 7.4): 3.1576025
• Log P: 3.1580284
• Molar Refractivity: 62.0404 cm^3
• Polarizability: 23.588423 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 3.512

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl