3-chloro-4-(2-ethylphenoxy)aniline

• ChemBase ID: 20064
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: O(c1c(cc(N)cc1)Cl)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1Oc1ccc(cc1Cl)N
• InChI: InChI=1S/C14H14ClNO/c1-2-10-5-3-4-6-13(10)17-14-8-7-11(16)9-12(14)15/h3-9H,2,16H2,1H3
• InChIKey: OKWUVSMEYJVUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687303
• PubChem SID: 160983371
• PubChem CID: 26189709

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.199376
• LogD (pH = 7.4): 4.2065496
• Log P: 4.2066417
• Molar Refractivity: 71.4462 cm^3
• Polarizability: 27.286144 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false