4-(1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 60058
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: n1(c2ccc(C(=O)O)cc2)cccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1cccc1
• InChI: InChI=1S/C11H9NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h1-8H,(H,13,14)
• InChIKey: NLSIIPKSANRIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 4-(pyrrol-1-yl)benzoic acid
• Synonyms: 4-(1H-Pyrrol-1-yl)benzoic acid; 4-(1H-Pyrrol-1-yl)benzoic acid; 4-(1H-Pyrrol-1-yl)benzoic acid 95+%; 1-(4-Carboxyphenyl)pyrrole; 4-(1-Pyrrolyl)benzoic acid; 4-(1H-吡咯-1-基)苯甲酸; 4-(1-吡咯基)苯甲酸

Database IDs

• CAS Number: 22106-33-8
• MDL Number: MFCD00082569
• PubChem SID: 24862887; 162025799
• PubChem CID: 2737256

CALCULATED PROPERTIES

• Acid pKa: 4.7027597
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7316403
• LogD (pH = 7.4): -0.04614223
• Log P: 2.5923474
• Molar Refractivity: 63.0666 cm^3
• Polarizability: 20.631721 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C; 286-289 °C(lit.); 286-289°C
• Partition Coefficient: 2.562
• Hydrophobicity(logP): 3.009

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 99%
• Empirical Formula (Hill Notation): C11H9NO2

DETAILS

Sigma Aldrich - 368091

Packaging
1, 5 g in glass bottle