methyl 1H-pyrrole-1-carboxylate

• ChemBase ID: 90891
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: n1(cccc1)C(=O)OC
• Canonical SMILES: COC(=O)n1cccc1
• InChI: InChI=1S/C6H7NO2/c1-9-6(8)7-4-2-3-5-7/h2-5H,1H3
• InChIKey: MORALDOSFHZOQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-pyrrole-1-carboxylate
• IUPAC Traditional name: methyl pyrrole-1-carboxylate
• Synonyms: Methyl 1H-pyrrole-1-carboxylate 97%; Methyl 1-pyrrolecarboxylate; 甲基吡咯-1-羧酸酯

Database IDs

• CAS Number: 4277-63-8
• EC Number: 224-281-6
• MDL Number: MFCD00126403
• PubChem SID: 24866544; 162077600
• PubChem CID: 77962

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9922302
• LogD (pH = 7.4): 0.9922302
• Log P: 0.9922302
• Molar Refractivity: 31.7107 cm^3
• Polarizability: 12.478627 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 180 °C/770 mmHg(lit.); 180°C/770mm
• Flash Point: 140 °F; 60 °C; 60°C
• Density: 1.113; 1.113 g/mL at 25 °C(lit.)
• Refractive Index: 1.489; n20/D 1.489(lit.)

Safety Information

• Storage Warning: Irritant
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H7NO2

DETAILS

Sigma Aldrich - 423998

Packaging
5 g in glass bottle