3-chloro-4-phenoxyaniline hydrochloride

• ChemBase ID: 20050
• Molecular Formular: C12H11Cl2NO
• Molecular Mass: 256.12784
• Monoisotopic Mass: 255.02176934
• SMILES: c1(c(cc(N)cc1)Cl)Oc1ccccc1.Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1ccccc1.Cl
• InChI: InChI=1S/C12H10ClNO.ClH/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10;/h1-8H,14H2;1H
• InChIKey: SLYYYJKEHVBMBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-phenoxyaniline hydrochloride
• IUPAC Traditional name: 3-chloro-4-phenoxyaniline hydrochloride
• Synonyms: 3-Chloro-4-phenoxyaniline hydrochloride

Database IDs

• MDL Number: MFCD09879175
• PubChem SID: 160983357
• PubChem CID: 45073626

CALCULATED PROPERTIES

• Molar Refractivity: 61.804 cm^3
• Polarizability: 23.678368 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.242575
• LogD (pH = 7.4): 3.2485747
• Log P: 3.2486517

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false