methyl 1H-pyrrole-2-carboxylate

• ChemBase ID: 42405
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: c1(C(=O)OC)[nH]ccc1
• Canonical SMILES: COC(=O)c1ccc[nH]1
• InChI: InChI=1S/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3
• InChIKey: VONGYFFEWFJHNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl pyrrole-2-carboxylate
• Synonyms: Methyl 1H-pyrrole-2-carboxylate; Methyl 2-pyrrolecarboxylate; 甲基吡咯-2-羧酸酯

Database IDs

• CAS Number: 1193-62-0
• MDL Number: MFCD00817048
• PubChem SID: 162047168; 24883091
• PubChem CID: 136930

CALCULATED PROPERTIES

• Acid pKa: 12.6537485
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.976608
• LogD (pH = 7.4): 0.9766057
• Log P: 0.97660804
• Molar Refractivity: 32.7196 cm^3
• Polarizability: 12.485073 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74 °C; 72-74°C; 74-78 °C(lit.); 74-78°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C6H7NO2

DETAILS

Sigma Aldrich - 640425

Packaging
5, 25 g in glass bottle