2-(trifluoromethyl)-10H-phenothiazine

• ChemBase ID: 9638
• Molecular Formular: C13H8F3NS
• Molecular Mass: 267.2695296
• Monoisotopic Mass: 267.03295492
• SMILES: c12c(Sc3c(N1)cc(cc3)C(F)(F)F)cccc2
• Canonical SMILES: FC(c1ccc2c(c1)Nc1c(S2)cccc1)(F)F
• InChI: InChI=1S/C13H8F3NS/c14-13(15,16)8-5-6-12-10(7-8)17-9-3-1-2-4-11(9)18-12/h1-7,17H
• InChIKey: RKGYJVASTMCSHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-10H-phenothiazine
• IUPAC Traditional name: trifluoromethylphenothiazine
• Synonyms: 2-(Trifluoromethyl)phenothiazine; 2-(TRIFLUOROMETHYL)PHENOTHIAZINE; 2-(Trifluoromethyl)phenothiazine 97%; 2-Trifluoromethyl-10H-phenothiazine; 2-(Trifluoromethyl)-10H-phenothiazine; 2-(三氟甲基)吩噻嗪

Database IDs

• CAS Number: 92-30-8
• EC Number: 202-145-7
• MDL Number: MFCD00005018
• Beilstein Number: 226580
• PubChem SID: 160972945
• PubChem CID: 7082

CALCULATED PROPERTIES

• Acid pKa: 17.498087
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5065236
• LogD (pH = 7.4): 4.5065236
• Log P: 4.5065236
• Molar Refractivity: 67.144 cm^3
• Polarizability: 24.377645 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186°C; 188-190 °C(lit.); 188-190°C; 188-190°C

Safety Information

• Storage Warning: Irritant
• RTECS: SP5620000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 22
• Safety Statements: 36
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H8F3NS

DETAILS

MP Biomedicals - 05223086

MP Biomedicals Rare Chemical collection