5-chloro-2-(3-methylphenoxy)aniline

• ChemBase ID: 19684
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: c1(c(cc(cc1)Cl)N)Oc1cc(ccc1)C
• Canonical SMILES: Clc1ccc(c(c1)N)Oc1cccc(c1)C
• InChI: InChI=1S/C13H12ClNO/c1-9-3-2-4-11(7-9)16-13-6-5-10(14)8-12(13)15/h2-8H,15H2,1H3
• InChIKey: KBUUENZGTGZADQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(3-methylphenoxy)aniline
• IUPAC Traditional name: 5-chloro-2-(3-methylphenoxy)aniline
• Synonyms: 5-Chloro-2-(3-methylphenoxy)aniline

Database IDs

• CAS Number: 56966-51-9
• MDL Number: MFCD04614726
• PubChem SID: 160982991
• PubChem CID: 3368159

CALCULATED PROPERTIES

• Acid pKa: 19.757978
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7618046
• LogD (pH = 7.4): 3.7620697
• Log P: 3.762073
• Molar Refractivity: 66.8452 cm^3
• Polarizability: 25.417595 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 4.685

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%