1-(benzenesulfonyl)-1H-pyrrole-2-carbonitrile

• ChemBase ID: 138602
• Molecular Formular: C11H8N2O2S
• Molecular Mass: 232.25842
• Monoisotopic Mass: 232.03064851
• SMILES: c1ccc(cc1)S(=O)(=O)n1cccc1C#N
• Canonical SMILES: N#Cc1cccn1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C11H8N2O2S/c12-9-10-5-4-8-13(10)16(14,15)11-6-2-1-3-7-11/h1-8H
• InChIKey: XXJCLUNFWADISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-(benzenesulfonyl)pyrrole-2-carbonitrile
• Synonyms: 1-(Phenylsulfonyl)-2-pyrrolecarbonitrile; 1-(苯磺酰)-2-吡咯甲腈

Database IDs

• CAS Number: 97188-22-2
• MDL Number: MFCD00274216
• PubChem SID: 162232855; 24867476
• PubChem CID: 4296455

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7586013
• LogD (pH = 7.4): 1.7586013
• Log P: 1.7586013
• Molar Refractivity: 59.4362 cm^3
• Polarizability: 23.598515 Å^3
• Polar Surface Area: 62.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-96 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H8N2O2S