4-(trifluoromethyl)pyrimidine-2-thiol

• ChemBase ID: 29919
• Molecular Formular: C5H3F3N2S
• Molecular Mass: 180.1509296
• Monoisotopic Mass: 179.99690377
• SMILES: c1(nc(ccn1)C(F)(F)F)S
• Canonical SMILES: Sc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C5H3F3N2S/c6-5(7,8)3-1-2-9-4(11)10-3/h1-2H,(H,9,10,11)
• InChIKey: HDGJASCXBNRLGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(trifluoromethyl)pyrimidine-2-thiol
• Synonyms: 2-Mercapto-4-(trifluoromethyl)pyrimidine; 2-Mercapto-4-(trifluoromethyl)pyrimidine; 2-Thio-4-(trifluoromethyl)pyrimidine; 4-(Trifluoromethyl)pyrimidine-2-thiol 97%; 4-(Trifluoromethyl)pyrimidine-2-thiol; 2-Mercapto-4-(trifluoromethyl)pyrimidine; 4-(Trifluoromethyl)pyrimidine-2-thiol; 4-(trifluoromethyl)pyrimidine-2-thiol; 4-(三氟甲基)-2-巯基嘧啶

Database IDs

• CAS Number: 136547-17-6
• MDL Number: MFCD00115113
• PubChem SID: 160993226; 24865477
• PubChem CID: 1240105

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.0842657
• LogD (pH = 7.4): 2.0023277
• Log P: 2.0854275
• Molar Refractivity: 36.2798 cm^3
• Polarizability: 12.997284 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.055802
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 161-164°C; 164 - 166°C; 164-166 °C(lit.); 164-166°C; 164-166°C
• Hydrophobicity(logP): -0.23

Safety Information

• Storage Warning: IRRITANT; Toxic/Stench
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 23/24/25
• Safety Statements: 36/37/39-45; 4-9-27-36/37-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330; H301-H311-H331
• GHS Precautionary statements: P260-P301+P310-P304+P340-P320-P330-P361-P405-P501; P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 96%; 98%
• Empirical Formula (Hill Notation): C5H3F3N2S

DETAILS

Sigma Aldrich - 407682

Packaging
5 g in glass bottle