2-amino-3-iodobenzonitrile

• ChemBase ID: 240787
• Molecular Formular: C7H5IN2
• Molecular Mass: 244.03247
• Monoisotopic Mass: 243.94974617
• SMILES: N#Cc1c(c(I)ccc1)N
• Canonical SMILES: N#Cc1cccc(c1N)I
• InChI: InChI=1S/C7H5IN2/c8-6-3-1-2-5(4-9)7(6)10/h1-3H,10H2
• InChIKey: ZEHZEHAGUWIUQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-iodobenzonitrile
• IUPAC Traditional name: 2-amino-3-iodobenzonitrile
• Synonyms: 2-amino-3-iodobenzonitrile

Database IDs

• MDL Number: MFCD13689143
• PubChem SID: 164296697
• PubChem CID: 14435206

CALCULATED PROPERTIES

• Acid pKa: 17.95951
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9293287
• LogD (pH = 7.4): 1.9293602
• Log P: 1.9293605
• Molar Refractivity: 49.8425 cm^3
• Polarizability: 18.50152 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.219

Product Information

• Purity: 95%