1H-pyrrole-3-carboxylic acid

• ChemBase ID: 67535
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: [nH]1cc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]cc1
• InChI: InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)
• InChIKey: DOYOPBSXEIZLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1H-pyrrole-3-carboxylic acid
• Synonyms: 1H-Pyrrole-3-carboxylic acid; 3-Carboxy-1H-pyrrole; Pyrrole-3-carboxylic acid; 3-吡咯羧酸

Database IDs

• CAS Number: 931-03-3
• MDL Number: MFCD00800594
• Beilstein Number: 108642
• PubChem SID: 162033270
• PubChem CID: 101030

CALCULATED PROPERTIES

• Acid pKa: 3.5731382
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2105478
• LogD (pH = 7.4): -2.6415129
• Log P: 0.71071285
• Molar Refractivity: 28.073 cm^3
• Polarizability: 10.418098 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.747

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96%; ≥96.5% (GC); 95%; 95+%; 96.0-104.0% (titration); 98%
• Empirical Formula (Hill Notation): C5H5NO2

DETAILS

Sigma Aldrich - 689416

Packaging
250 mg in poly bottle