3-phenyl-1H-indole-2-carboxylic acid

• ChemBase ID: 40803
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: c1([nH]c2c(c1c1ccccc1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c2c(c1c1ccccc1)cccc2
• InChI: InChI=1S/C15H11NO2/c17-15(18)14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-14/h1-9,16H,(H,17,18)
• InChIKey: FEYRMXBCLPKSIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-phenyl-1H-indole-2-carboxylic acid
• Synonyms: 3-Phenylindole-2-carboxylic acid; 3-Phenyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 6915-67-9
• MDL Number: MFCD00974212
• PubChem SID: 162045566
• PubChem CID: 2763657

CALCULATED PROPERTIES

• Acid pKa: 3.5724542
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3748975
• LogD (pH = 7.4): -0.05563585
• Log P: 3.2968173
• Molar Refractivity: 69.4144 cm^3
• Polarizability: 28.910606 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197 °C; 195-197°C; 195-197°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 97%