4-(2-chlorophenoxy)aniline

• ChemBase ID: 20122
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: c1(Oc2ccc(N)cc2)c(Cl)cccc1
• Canonical SMILES: Nc1ccc(cc1)Oc1ccccc1Cl
• InChI: InChI=1S/C12H10ClNO/c13-11-3-1-2-4-12(11)15-10-7-5-9(14)6-8-10/h1-8H,14H2
• InChIKey: GKVDUWJVFNUYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenoxy)aniline
• IUPAC Traditional name: 4-(2-chlorophenoxy)aniline
• Synonyms: 4-(2-Chlorophenoxy)aniline; 4-Amino-2'-chlorodiphenyl ether; [4-(2-chlorophenoxy)phenyl]amine; 4-(2-Chlorophenoxy)aniline; 4-(2-氯苯氧基)苯胺

Database IDs

• CAS Number: 56705-85-2
• MDL Number: MFCD01733272
• PubChem SID: 160983429
• PubChem CID: 41973

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: 74.9-77.8°C; 81-83°C
• Partition Coefficient: 3.434

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%