2-hydroxy-5-(1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 58919
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1c(cc(c(c1)O)C(=O)O)n1cccc1
• Canonical SMILES: OC(=O)c1cc(ccc1O)n1cccc1
• InChI: InChI=1S/C11H9NO3/c13-10-4-3-8(7-9(10)11(14)15)12-5-1-2-6-12/h1-7,13H,(H,14,15)
• InChIKey: RJOWHWZRBQBAMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-(pyrrol-1-yl)benzoic acid
• Synonyms: 2-Hydroxy-5-(1H-pyrrol-1-yl)benzoic acid; 2-Hydroxy-5-(1H-pyrrol-1-yl)benzoic acid; 2-羟基-5-(1H-吡咯-1-基)苯甲酸

Database IDs

• CAS Number: 53242-70-9
• MDL Number: MFCD01321228
• PubChem SID: 162063682; 24868337
• PubChem CID: 853752

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33814138
• LogD (pH = 7.4): -1.201299
• Log P: 2.4433
• Molar Refractivity: 65.0475 cm^3
• Polarizability: 21.238617 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.660779

PROPERTIES

Physical Property

• Melting Point: 220 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Empirical Formula (Hill Notation): C11H9NO3