1-methyl-1H-pyrrole-2-carbonyl chloride

• ChemBase ID: 77710
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: n1(c(ccc1)C(=O)Cl)C
• Canonical SMILES: ClC(=O)c1cccn1C
• InChI: InChI=1S/C6H6ClNO/c1-8-4-2-3-5(8)6(7)9/h2-4H,1H3
• InChIKey: JOYDZQJINHJNPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrrole-2-carbonyl chloride
• IUPAC Traditional name: 1-methylpyrrole-2-carbonyl chloride
• Synonyms: 1-methyl-1H-pyrrole-2-carbonyl chloride; 2-(Chlorocarbonyl)-1-methyl-1H-pyrrole; 1-Methyl-1H-pyrrole-2-carbonyl chloride 97%; 1-Methylpyrrole-2-carbonyl chloride; 1-甲基吡咯-2-羰酰氯

Database IDs

• CAS Number: 26214-68-6
• MDL Number: MFCD02094021
• Beilstein Number: 472022
• PubChem SID: 162042581
• PubChem CID: 2795092

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3877196
• LogD (pH = 7.4): 1.3877196
• Log P: 1.3877196
• Molar Refractivity: 36.7057 cm^3
• Polarizability: 13.5931835 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-74°C/10mm; 84°C/15mm
• Refractive Index: 1.5700

Safety Information

• Storage Warning: Air & Moisture Sensitive; Corrosive/Store under Argon/Air Sensitive/Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 97%