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74291-57-9 molecular structure
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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 and InChIs

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

Cite this record

CBID:302354 http://www.chembase.cn/molecule-302354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
74291-57-9
EC Number
000-000-0
MDL Number
MFCD01075651
Beilstein Number
5603124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2600572  LogD (pH = 7.4) 2.2600572 
Log P 2.2600572  Molar Refractivity 67.3859 cm3
Polarizability 25.69675 Å3 Polar Surface Area 54.45 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
102-104°C expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3261 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
97% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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