2-fluoro-4-iodoaniline

• ChemBase ID: 7498
• Molecular Formular: C6H5FIN
• Molecular Mass: 237.0134732
• Monoisotopic Mass: 236.94507539
• SMILES: c1c(N)c(cc(c1)I)F
• Canonical SMILES: Ic1ccc(c(c1)F)N
• InChI: InChI=1S/C6H5FIN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2
• InChIKey: CUMTUBVTKOYYOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-iodoaniline
• IUPAC Traditional name: 2-fluoro-4-iodoaniline
• Synonyms: 2-Fluoro-4-iodoaniline; 2-Fluoro-4-iodoaniline; 2-Fluoro-4-iodoaniline 98%; 2-氟-4-碘苯胺

Database IDs

• CAS Number: 29632-74-4
• MDL Number: MFCD00011738
• Beilstein Number: 2081100
• PubChem SID: 160970805; 24858348
• PubChem CID: 185694

CALCULATED PROPERTIES

• Acid pKa: 19.005121
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2158453
• LogD (pH = 7.4): 2.2159648
• Log P: 2.2159662
• Molar Refractivity: 44.3373 cm^3
• Polarizability: 16.50565 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57 °C(lit.); 55-57°C; 55-57°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT-HARMFUL, LIGHT SENSITIVE; Light Sensitive
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: FC6H3(I)NH2

DETAILS

Sigma Aldrich - 306606

Packaging
5, 25 g in glass bottle