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

• ChemBase ID: 20056
• Molecular Formular: C18H14ClNO
• Molecular Mass: 295.76286
• Monoisotopic Mass: 295.07639175
• SMILES: O(c1c(c2ccccc2)cccc1)c1c(cc(N)cc1)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1ccccc1c1ccccc1
• InChI: InChI=1S/C18H14ClNO/c19-16-12-14(20)10-11-18(16)21-17-9-5-4-8-15(17)13-6-2-1-3-7-13/h1-12H,20H2
• InChIKey: KQNNISQQBLRJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(2-phenylphenoxy)aniline
• IUPAC Traditional name: 3-chloro-4-(2-phenylphenoxy)aniline
• Synonyms: 4-([1,1'-Biphenyl]-2-yloxy)-3-chlorophenylamine

Database IDs

• MDL Number: MFCD08686934
• PubChem SID: 160983363
• PubChem CID: 26189704

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.888397
• LogD (pH = 7.4): 4.895782
• Log P: 4.895877
• Molar Refractivity: 86.9402 cm^3
• Polarizability: 34.68467 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