4-chloro-2-fluoro-6-iodoaniline

• ChemBase ID: 70146
• Molecular Formular: C6H4ClFIN
• Molecular Mass: 271.4585332
• Monoisotopic Mass: 270.90610303
• SMILES: Nc1c(cc(cc1I)Cl)F
• Canonical SMILES: Clc1cc(F)c(c(c1)I)N
• InChI: InChI=1S/C6H4ClFIN/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
• InChIKey: SSNQXCONXNVTJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluoro-6-iodoaniline
• IUPAC Traditional name: 4-chloro-2-fluoro-6-iodoaniline
• Synonyms: 4-Chloro-2-fluoro-6-iodoaniline; 4-Chloro-2-fluoro-6-iodoaniline; 4-Chloro-2-fluoro-6-iodoaniline 99%; 4-氯-2-氟-6-碘苯胺

Database IDs

• CAS Number: 216393-67-8
• EC Number: 000-000-0
• MDL Number: MFCD01318122
• PubChem SID: 162035871
• PubChem CID: 2773650

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 16.595402
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8200026
• LogD (pH = 7.4): 2.820011
• Log P: 2.820011
• Molar Refractivity: 49.1421 cm^3
• Polarizability: 18.513035 Å^3
• Polar Surface Area: 26.02 Å^2

PROPERTIES

Physical Property

• Melting Point: 39-41°C; 39-41°C

Safety Information

• Storage Warning: IRRITANT; Light Sensitive; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 96%