4-(2,3-dichlorophenyl)-1H-pyrrole-3-carbonitrile

• ChemBase ID: 158318
• Molecular Formular: C11H6Cl2N2
• Molecular Mass: 237.08474
• Monoisotopic Mass: 235.99080356
• SMILES: c1cc(c(c(c1)Cl)Cl)c1c[nH]cc1C#N
• Canonical SMILES: N#Cc1c[nH]cc1c1cccc(c1Cl)Cl
• InChI: InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H
• InChIKey: FKLFBQCQQYDUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dichlorophenyl)-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: fenpiclonil
• Synonyms: Fenpiclonil; 拌种咯

Database IDs

• CAS Number: 74738-17-3
• MDL Number: MFCD00144304
• Beilstein Number: 5433281
• PubChem SID: 162252454; 24862507
• PubChem CID: 91724

CALCULATED PROPERTIES

• Acid pKa: 14.834635
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.764541
• LogD (pH = 7.4): 3.764541
• Log P: 3.764541
• Molar Refractivity: 61.2842 cm^3
• Polarizability: 24.582829 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UX9347500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H6Cl2N2

DETAILS

Sigma Aldrich - 36532

Legal Information
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