5-fluoro-2-sulfanylbenzoic acid

• ChemBase ID: 93524
• Molecular Formular: C7H5FO2S
• Molecular Mass: 172.1768032
• Monoisotopic Mass: 171.99942862
• SMILES: O=C(c1c(ccc(c1)F)S)O
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)S
• InChI: InChI=1S/C7H5FO2S/c8-4-1-2-6(11)5(3-4)7(9)10/h1-3,11H,(H,9,10)
• InChIKey: WSOZOINWBSJTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-sulfanylbenzoic acid
• IUPAC Traditional name: 5-fluoro-2-sulfanylbenzoic acid
• Synonyms: 5-Fluoro-2-mercaptobenzoic acid; 5-Fluoro-2-thiobenzoic acid 98%; 5-Fluoro-2-mercaptobenzoic acid; 5-氟-2-巯基苯甲酸

Database IDs

• CAS Number: 120121-07-5
• MDL Number: MFCD02683508
• PubChem SID: 24877566; 162080209
• PubChem CID: 2783371

CALCULATED PROPERTIES

• Acid pKa: 3.003462
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8711449
• LogD (pH = 7.4): -2.8502243
• Log P: 1.8667378
• Molar Refractivity: 41.5404 cm^3
• Polarizability: 15.454678 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-142 °C(lit.); 137-142°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant/Stench/Keep Cold
• 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

Product Information

• Purity: 96%
• Linear Formula: FC6H3(SH)CO2H

DETAILS

Sigma Aldrich - 528196

Packaging
1 g in glass bottle