2-amino-3-iodo-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 51134
• Molecular Formular: C8H4F3IN2
• Molecular Mass: 312.0304396
• Monoisotopic Mass: 311.9371308
• SMILES: C(c1cc(c(c(c1)I)N)C#N)(F)(F)F
• Canonical SMILES: N#Cc1cc(cc(c1N)I)C(F)(F)F
• InChI: InChI=1S/C8H4F3IN2/c9-8(10,11)5-1-4(3-13)7(14)6(12)2-5/h1-2H,14H2
• InChIKey: HYSBOABQOSFNPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-iodo-5-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-amino-3-iodo-5-(trifluoromethyl)benzonitrile
• Synonyms: 2-amino-3-iodo-5-(trifluoromethyl)benzenecarbonitrile; 4-Amino-5-cyano-3-iodobenzotrifluoride; 2-Cyano-6-iodo-4-(trifluoromethyl)aniline; 2-Amino-3-iodo-5-(trifluoromethyl)benzonitrile 95+%; 2-Amino-3-iodo-5-(trifluoromethyl)-benzenecarbonitrile

Database IDs

• MDL Number: MFCD16140261
• PubChem SID: 162055897
• PubChem CID: 49757516

CALCULATED PROPERTIES

• Acid pKa: 17.709496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8071983
• LogD (pH = 7.4): 2.8072088
• Log P: 2.807209
• Molar Refractivity: 55.8162 cm^3
• Polarizability: 20.098106 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%