3-chloro-4-iodoaniline

• ChemBase ID: 85408
• Molecular Formular: C6H5ClIN
• Molecular Mass: 253.46807
• Monoisotopic Mass: 252.91552485
• SMILES: Nc1cc(c(cc1)I)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)I
• InChI: InChI=1S/C6H5ClIN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2
• InChIKey: ONZHMGRKWJMTDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-iodoaniline
• IUPAC Traditional name: 3-chloro-4-iodoaniline
• Synonyms: 4-Amino-2-chloroiodobenzene; 3-Chloro-4-iodoaniline; 3-Chloro-4-iodoaniline; 3-氯-4-碘苯胺

Database IDs

• CAS Number: 135050-44-1
• MDL Number: MFCD00051845
• Beilstein Number: 3236464
• PubChem SID: 162072524
• PubChem CID: 282926

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.675785
• LogD (pH = 7.4): 2.6772897
• Log P: 2.677309
• Molar Refractivity: 48.9257 cm^3
• Polarizability: 18.626265 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58°C; 65-71°C
• Hydrophobicity(logP): 3.129

Safety Information

• Storage Warning: Light Sensitive; Toxic/Harmful
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• 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: 95%; 97%; 98%