2,4-dichloro-5-(propan-2-yloxy)aniline

• ChemBase ID: 92066
• Molecular Formular: C9H11Cl2NO
• Molecular Mass: 220.09574
• Monoisotopic Mass: 219.02176934
• SMILES: Nc1c(cc(c(c1)OC(C)C)Cl)Cl
• Canonical SMILES: CC(Oc1cc(N)c(cc1Cl)Cl)C
• InChI: InChI=1S/C9H11Cl2NO/c1-5(2)13-9-4-8(12)6(10)3-7(9)11/h3-5H,12H2,1-2H3
• InChIKey: RWRWIICNMOKBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-(propan-2-yloxy)aniline
• IUPAC Traditional name: 2,4-dichloro-5-isopropoxyaniline
• Synonyms: 2,4-Dichloro-5-(2-propyloxy)aniline; 2,4-Dichloro-5-isopropoxyaniline; 2,4-二氯-5-异丙氧基苯胺

Database IDs

• CAS Number: 41200-96-8
• EC Number: 255-258-9
• MDL Number: MFCD00974411
• Beilstein Number: 2836827
• PubChem SID: 162078764
• PubChem CID: 170476

CALCULATED PROPERTIES

• Acid pKa: 19.95351
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.968033
• LogD (pH = 7.4): 2.9681199
• Log P: 2.9681208
• Molar Refractivity: 55.9986 cm^3
• Polarizability: 21.453213 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-44°C
• Boiling Point: 110-112°C/0.2mm

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%