2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonyl chloride

• ChemBase ID: 302354
• Molecular Formular: C11H9ClF3NO3S
• Molecular Mass: 327.7072696
• Monoisotopic Mass: 326.99437649
• SMILES: c1cc2c(cc1S(=O)(=O)Cl)CN(CC2)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)N1CCc2c(C1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C11H9ClF3NO3S/c12-20(18,19)9-2-1-7-3-4-16(6-8(7)5-9)10(17)11(13,14)15/h1-2,5H,3-4,6H2
• InChIKey: SXIYEBVAQTUBOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonyl chloride
• IUPAC Traditional name: 2-(trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
• Synonyms: 1,2,3,4-Tetrahydro-2-(trifluoroacetyl)isoquinoline-7-sulfonyl chloride; 2-(2,2,2-Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonyl chloride; 2-(trifluoroacetyl)-1,2,3,4-tetrahydro-7-isoquinolinesulfonyl chloride; 1,2,3,4-四氢-2-(三氟乙酰基)异喹啉-7-磺酰氯

Database IDs

• CAS Number: 74291-57-9
• EC Number: 000-000-0
• MDL Number: MFCD01075651
• Beilstein Number: 5603124

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2600572
• LogD (pH = 7.4): 2.2600572
• Log P: 2.2600572
• Molar Refractivity: 67.3859 cm^3
• Polarizability: 25.69675 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 99%