N-(4-iodophenyl)cyclopropanecarboxamide

• ChemBase ID: 40626
• Molecular Formular: C10H10INO
• Molecular Mass: 287.09697
• Monoisotopic Mass: 286.98071195
• SMILES: C(=O)(C1CC1)Nc1ccc(I)cc1
• Canonical SMILES: O=C(C1CC1)Nc1ccc(cc1)I
• InChI: InChI=1S/C10H10INO/c11-8-3-5-9(6-4-8)12-10(13)7-1-2-7/h3-7H,1-2H2,(H,12,13)
• InChIKey: OWRJMRAKRDWZHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-iodophenyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(4-iodophenyl)cyclopropanecarboxamide
• Synonyms: N-(4-Iodophenyl)cyclopropanecarboxamide; N-(4-Iodophenyl)cyclopropanecarboxamide; N-(4-碘苯基)环丙烷基甲酰胺

Database IDs

• CAS Number: 23779-17-1
• MDL Number: MFCD01327898
• PubChem SID: 162045389
• PubChem CID: 695702

CALCULATED PROPERTIES

• Acid pKa: 13.980984
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9196968
• LogD (pH = 7.4): 2.9196968
• Log P: 2.9196968
• Molar Refractivity: 61.6827 cm^3
• Polarizability: 23.312555 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216 °C; 214-216°C

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%