4-amino-5-iodo-2-(trifluoromethyl)benzonitrile

• ChemBase ID: 43794
• Molecular Formular: C8H4F3IN2
• Molecular Mass: 312.0304396
• Monoisotopic Mass: 311.9371308
• SMILES: c1(c(cc(c(c1)I)N)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1cc(I)c(cc1C(F)(F)F)N
• InChI: InChI=1S/C8H4F3IN2/c9-8(10,11)5-2-7(14)6(12)1-4(5)3-13/h1-2H,14H2
• InChIKey: RJRDPZZROCNGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-iodo-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-amino-5-iodo-2-(trifluoromethyl)benzonitrile
• Synonyms: 4-amino-5-iodo-2-(trifluoromethyl)benzenecarbonitrile; 4-Amino-5-iodo-2-(trifluoromethyl)-benzenecarbonitrile

Database IDs

• CAS Number: 852569-35-8
• MDL Number: MFCD09838955
• PubChem SID: 162048557
• PubChem CID: 25067377

CALCULATED PROPERTIES

• Acid pKa: 18.816525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.807208
• LogD (pH = 7.4): 2.807209
• Log P: 2.807209
• Molar Refractivity: 55.8162 cm^3
• Polarizability: 20.097284 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%