2-(5-fluoro-1H-indol-3-yl)acetic acid

• ChemBase ID: 100651
• Molecular Formular: C10H8FNO2
• Molecular Mass: 193.1744232
• Monoisotopic Mass: 193.05390672
• SMILES: [nH]1c2ccc(cc2c(c1)CC(=O)O)F
• Canonical SMILES: OC(=O)Cc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C10H8FNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)
• InChIKey: GWLLOJBOPVNWNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (5-fluoro-1H-indol-3-yl)acetic acid
• Synonyms: 5-Fluoro-1H-indole-3-acetic acid; 5-Fluoroindole-3-acetic acid; 2-(5-fluoro-1H-indol-3-yl)acetic acid; 5-FLUOROINDOLE-3-ACETIC ACID

Database IDs

• CAS Number: 443-73-2
• EC Number: 207-138-2
• MDL Number: MFCD00056921
• PubChem SID: 162087839; 24894866
• PubChem CID: 96750

CALCULATED PROPERTIES

• Acid pKa: 4.125792
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.46330664
• LogD (pH = 7.4): -1.2300906
• Log P: 1.852458
• Molar Refractivity: 48.6685 cm^3
• Polarizability: 19.38687 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.715

Safety Information

• Storage Condition: 0°C
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥97%; 95%; 95+%; 97%

DETAILS

MP Biomedicals - 02158107

Off-white to pink crystals