2-iodo-N-phenylbenzamide

• ChemBase ID: 158424
• Molecular Formular: C13H10INO
• Molecular Mass: 323.12907
• Monoisotopic Mass: 322.98071195
• SMILES: c1ccc(cc1)NC(=O)c1ccccc1I
• Canonical SMILES: O=C(c1ccccc1I)Nc1ccccc1
• InChI: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)
• InChIKey: LJOZMWRYMKECFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-N-phenylbenzamide
• IUPAC Traditional name: benodanil
• Synonyms: 2-Iodobenzanilide; Benodanil; 邻碘酰苯胺; 麦锈灵

Database IDs

• CAS Number: 15310-01-7
• EC Number: 239-352-7
• MDL Number: MFCD00078638
• Beilstein Number: 2725018
• PubChem SID: 24868798; 162252560
• PubChem CID: 27195

CALCULATED PROPERTIES

• Acid pKa: 11.782025
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9940748
• LogD (pH = 7.4): 3.994058
• Log P: 3.994075
• Molar Refractivity: 74.954 cm^3
• Polarizability: 27.979568 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CV8710000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H10INO

DETAILS

Sigma Aldrich - 45338

Legal Information
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