4-(2-chlorophenoxy)aniline hydrochloride

• ChemBase ID: 251965
• Molecular Formular: C12H11Cl2NO
• Molecular Mass: 256.12784
• Monoisotopic Mass: 255.02176934
• SMILES: c1(Oc2ccc(N)cc2)c(Cl)cccc1.Cl
• Canonical SMILES: Nc1ccc(cc1)Oc1ccccc1Cl.Cl
• InChI: InChI=1S/C12H10ClNO.ClH/c13-11-3-1-2-4-12(11)15-10-7-5-9(14)6-8-10;/h1-8H,14H2;1H
• InChIKey: IMVNZRHEMISKCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenoxy)aniline hydrochloride
• IUPAC Traditional name: 4-(2-chlorophenoxy)aniline hydrochloride
• Synonyms: 4-(2-chlorophenoxy)aniline hydrochloride

Database IDs

• CAS Number: 56705-85-2
• MDL Number: MFCD07843120
• PubChem SID: 164307875
• PubChem CID: 16282515

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2322686
• LogD (pH = 7.4): 3.2484415
• Log P: 3.2486517
• Molar Refractivity: 61.804 cm^3
• Polarizability: 23.676977 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 3.496

Product Information

• Purity: 95%
• Salt Data: HCl