ethyl 5-fluoro-2-sulfanylbenzoate

• ChemBase ID: 141965
• Molecular Formular: C9H9FO2S
• Molecular Mass: 200.2299632
• Monoisotopic Mass: 200.03072875
• SMILES: CCOC(=O)c1cc(ccc1S)F
• Canonical SMILES: CCOC(=O)c1cc(F)ccc1S
• InChI: InChI=1S/C9H9FO2S/c1-2-12-9(11)7-5-6(10)3-4-8(7)13/h3-5,13H,2H2,1H3
• InChIKey: PQRHDMMRVLIDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-fluoro-2-sulfanylbenzoate
• IUPAC Traditional name: ethyl 5-fluoro-2-sulfanylbenzoate
• Synonyms: Ethyl 5-fluoro-2-mercaptobenzoate; 5-氟-2-巯基苯甲酸乙酯

Database IDs

• CAS Number: 870703-85-8
• MDL Number: MFCD04972108
• PubChem SID: 24883016; 162236197
• PubChem CID: 16217758

CALCULATED PROPERTIES

• Acid pKa: 5.2496433
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1534772
• LogD (pH = 7.4): 1.2152284
• Log P: 2.56944
• Molar Refractivity: 51.0581 cm^3
• Polarizability: 19.338196 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-28 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H9FO2S

DETAILS

Sigma Aldrich - 639265

Packaging
1 g in glass bottle