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

• ChemBase ID: 20032
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: c1(cc(N)ccc1OCCc1ccccc1)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)OCCc1ccccc1
• InChI: InChI=1S/C14H14ClNO/c15-13-10-12(16)6-7-14(13)17-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,16H2
• InChIKey: GIJMFNYNDKNZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07365145
• PubChem SID: 160983339
• PubChem CID: 16790146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5741088
• LogD (pH = 7.4): 3.6034403
• Log P: 3.6038275
• Molar Refractivity: 71.394 cm^3
• Polarizability: 27.226742 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false