4-(3-chlorophenoxy)aniline

• ChemBase ID: 20136
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: c1c(Oc2ccc(N)cc2)cccc1Cl
• Canonical SMILES: Nc1ccc(cc1)Oc1cccc(c1)Cl
• InChI: InChI=1S/C12H10ClNO/c13-9-2-1-3-12(8-9)15-11-6-4-10(14)5-7-11/h1-8H,14H2
• InChIKey: COOTUHZXYCEPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorophenoxy)aniline
• IUPAC Traditional name: 4-(3-chlorophenoxy)aniline
• Synonyms: 4-(3-Chlorophenoxy)aniline; 4-Amino-3'-chlorodiphenyl ether

Database IDs

• CAS Number: 56705-51-2
• MDL Number: MFCD01733273
• PubChem SID: 160983443
• PubChem CID: 41972

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2314582
• LogD (pH = 7.4): 3.248431
• Log P: 3.2486517
• Molar Refractivity: 61.804 cm^3
• Polarizability: 23.657715 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 3.726

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%