2-(2-chlorophenoxy)aniline

• ChemBase ID: 19512
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: O(c1c(N)cccc1)c1c(Cl)cccc1
• Canonical SMILES: Nc1ccccc1Oc1ccccc1Cl
• InChI: InChI=1S/C12H10ClNO/c13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14/h1-8H,14H2
• InChIKey: KSDCPEXSRBLIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56966-47-3
• MDL Number: MFCD07365106
• PubChem SID: 160982819
• PubChem CID: 12569012

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.247738
• LogD (pH = 7.4): 3.2486403
• Log P: 3.2486517
• Molar Refractivity: 61.804 cm^3
• Polarizability: 23.67909 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.676

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%