2-nitro-4-(trifluoromethyl)benzene-1-thiol

• ChemBase ID: 94276
• Molecular Formular: C7H4F3NO2S
• Molecular Mass: 223.1723696
• Monoisotopic Mass: 222.99148403
• SMILES: Sc1c(cc(cc1)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1S)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2S/c8-7(9,10)4-1-2-6(14)5(3-4)11(12)13/h1-3,14H
• InChIKey: HUJMWBOFGAQSMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-(trifluoromethyl)benzene-1-thiol
• IUPAC Traditional name: 2-nitro-4-(trifluoromethyl)benzenethiol
• Synonyms: 2-Nitro-4-(trifluoromethyl)thiophenol; 2-Nitro-4-(trifluoromethyl)benzenethiol; 2-Nitro-4-(trifluoromethyl)thiophenol; 2-硝基-4-(三氟甲基)硫代苯酚; 2-硝基-4-三氟甲基苯硫酚

Database IDs

• CAS Number: 14371-82-5
• EC Number: 238-343-5
• MDL Number: MFCD00013454
• PubChem SID: 162080931; 24859756
• PubChem CID: 117418

CALCULATED PROPERTIES

• Acid pKa: 4.3992558
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9184887
• LogD (pH = 7.4): 1.4690294
• Log P: 2.8842857
• Molar Refractivity: 47.3662 cm^3
• Polarizability: 16.647394 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162 °C(lit.)
• Boiling Point: 105 °C/1 mmHg(lit.)

Safety Information

• Storage Warning: Irritant/Stench
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-27-36/37/39
• 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: 98%
• Linear Formula: O2NC6H3(CF3)SH

DETAILS

Sigma Aldrich - 328928

Packaging
1 g in glass bottle