2,4-dichloro-6-iodoaniline

• ChemBase ID: 78199
• Molecular Formular: C6H4Cl2IN
• Molecular Mass: 287.91313
• Monoisotopic Mass: 286.87655249
• SMILES: Nc1c(cc(cc1I)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)I)N
• InChI: InChI=1S/C6H4Cl2IN/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
• InChIKey: YJRSMJTVXWBFJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-iodoaniline
• IUPAC Traditional name: 2,4-dichloro-6-iodoaniline
• Synonyms: 1-Amino-2,4-dichloro-6-iodobenzene; 2,4-Dichloro-6-iodoaniline; 2,4-Dichloro-6-iodoaniline; 2,4-二氯-6-碘苯胺

Database IDs

• CAS Number: 697-90-5
• EC Number: 000-000-0
• MDL Number: MFCD00007661; MFCD08533279
• Beilstein Number: 3246130
• PubChem SID: 162043010
• PubChem CID: 7577525

CALCULATED PROPERTIES

• Acid pKa: 18.345442
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2813342
• LogD (pH = 7.4): 3.2813535
• Log P: 3.2813537
• Molar Refractivity: 53.7305 cm^3
• Polarizability: 20.611536 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81°C; 79-81°C

Safety Information

• Storage Warning: Light Sensitive; Toxic/Harmful/Light Sensitive
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%