2-(4-chloro-3-methylphenoxy)aniline hydrochloride

• ChemBase ID: 19540
• Molecular Formular: C13H13Cl2NO
• Molecular Mass: 270.15442
• Monoisotopic Mass: 269.0374194
• SMILES: O(c1c(N)cccc1)c1ccc(c(c1)C)Cl.Cl
• Canonical SMILES: Nc1ccccc1Oc1ccc(c(c1)C)Cl.Cl
• InChI: InChI=1S/C13H12ClNO.ClH/c1-9-8-10(6-7-11(9)14)16-13-5-3-2-4-12(13)15;/h2-8H,15H2,1H3;1H
• InChIKey: FYYXFZYWTCTRHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-methylphenoxy)aniline hydrochloride
• IUPAC Traditional name: 2-(4-chloro-3-methylphenoxy)aniline hydrochloride
• Synonyms: 2-(4-Chloro-3-methylphenoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD11100478
• PubChem SID: 160982847
• PubChem CID: 46735561

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7609875
• LogD (pH = 7.4): 3.7620595
• Log P: 3.762073
• Molar Refractivity: 66.8452 cm^3
• Polarizability: 25.416079 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