4-[(trifluoromethyl)sulfanyl]benzoic acid

• ChemBase ID: 9328
• Molecular Formular: C8H5F3O2S
• Molecular Mass: 222.1843096
• Monoisotopic Mass: 221.99623506
• SMILES: c1c(ccc(c1)C(=O)O)SC(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C8H5F3O2S/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
• InChIKey: UMOGQQWVQUQTQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(trifluoromethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 4-[(trifluoromethyl)sulfanyl]benzoic acid
• Synonyms: 4-((Trifluoromethyl)thio)benzoic acid; 4-(Trifluoromethylthio)benzoic acid; 4-(Trifluoromethylthio)benzoic acid; 4-[(Trifluoromethyl)sulphanyl]benzoic acid; 4-(Trifluoromethylthio)benzoic acid 98%; 4-[(trifluoromethyl)thio]benzoic acid; 4-(三氟甲硫基)苯甲酸; 4-(三氟甲基硫代)苯甲酸

Database IDs

• CAS Number: 330-17-6
• EC Number: 000-000-0
• MDL Number: MFCD00040906
• Beilstein Number: 2693449
• PubChem SID: 160972635; 24879469
• PubChem CID: 2777858

CALCULATED PROPERTIES

• Acid pKa: 3.8990507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9929447
• LogD (pH = 7.4): 0.38547352
• Log P: 3.599555
• Molar Refractivity: 46.2997 cm^3
• Polarizability: 17.06946 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C; 159.5-162.5 °C(lit.); 159-162°C; 160-162°C
• Hydrophobicity(logP): 3.617

Safety Information

• Storage Warning: IRRITANT; Irritant/Stench
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: C6H4COOHSCF3

DETAILS

Sigma Aldrich - 555487

Packaging
1, 5 g in glass bottle