2-(3-chlorophenoxy)aniline

• ChemBase ID: 19526
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: O(c1c(N)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Oc1ccccc1N
• InChI: InChI=1S/C12H10ClNO/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14/h1-8H,14H2
• InChIKey: CADLUJRSKCJOCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenoxy)aniline
• IUPAC Traditional name: 2-(3-chlorophenoxy)aniline
• Synonyms: 2-(3-Chlorophenoxy)aniline

Database IDs

• CAS Number: 76838-73-8
• MDL Number: MFCD04970990
• PubChem SID: 160982833
• PubChem CID: 13514846

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2476878
• LogD (pH = 7.4): 3.2486396
• Log P: 3.2486517
• Molar Refractivity: 61.804 cm^3
• Polarizability: 23.659763 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false