3-chloro-4-phenoxyaniline

• ChemBase ID: 307207
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: c1(c(cc(N)cc1)Cl)Oc1ccccc1
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1ccccc1
• InChI: InChI=1S/C12H10ClNO/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10/h1-8H,14H2
• InChIKey: KFJFBKCMYYAWHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-phenoxyaniline
• IUPAC Traditional name: 3-chloro-4-phenoxyaniline
• Synonyms: (3-chloro-4-phenoxyphenyl)amine

Database IDs

• CAS Number: 5335-29-5
• MDL Number: MFCD00459647

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.242575
• LogD (pH = 7.4): 3.2485747
• Log P: 3.2486517
• Molar Refractivity: 61.804 cm^3
• Polarizability: 23.678368 Å^3
• Polar Surface Area: 35.25 Å^2