Home > Compound List > Compound details
2991-42-6 molecular structure
click picture or here to close

4-(trifluoromethyl)benzene-1-sulfonyl chloride

ChemBase ID: 9276
Molecular Formular: C7H4ClF3O2S
Molecular Mass: 244.6186696
Monoisotopic Mass: 243.95726271
SMILES and InChIs

SMILES:
c1c(ccc(c1)S(=O)(=O)Cl)C(F)(F)F
Canonical SMILES:
FC(c1ccc(cc1)S(=O)(=O)Cl)(F)F
InChI:
InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-3-1-5(2-4-6)7(9,10)11/h1-4H
InChIKey:
OZDCZHDOIBUGAJ-UHFFFAOYSA-N

Cite this record

CBID:9276 http://www.chembase.cn/molecule-9276.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trifluoromethyl)benzene-1-sulfonyl chloride
IUPAC Traditional name
4-(trifluoromethyl)benzenesulfonyl chloride
Synonyms
4-(Chlorosulphonyl)benzotrifluoride
4-(Chlorosulphonyl)-alpha,alpha,alpha-trifluorotoluene
4-(Trifluoromethyl)benzenesulphonyl chloride 98%
4-(Trifluoromethyl)benzenesulfonyl chloride
4-(TrifluoroMethyl)benzenesulfonylchloride
4-(Trifluoromethyl)benzenesulfonyl chloride
4-(trifluoromethyl)benzene-1-sulfonyl chloride
4-(三氟甲基)苯磺酰氯
CAS Number
2991-42-6
EC Number
000-000-0
MDL Number
MFCD00042422
Beilstein Number
2113604
PubChem SID
24880261
160972583
PubChem CID
2777399

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7973974  LogD (pH = 7.4) 2.7973974 
Log P 2.7973974  Molar Refractivity 46.2259 cm3
Polarizability 17.850914 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
27-30°C expand Show data source
27-34°C expand Show data source
28-34°C expand Show data source
30-34 °C(lit.) expand Show data source
Boiling Point
118-120°C/18mm expand Show data source
118-120°C/18mm expand Show data source
Flash Point
>110 °C expand Show data source
>110°C expand Show data source
>110°C(230°F) expand Show data source
>230 °F expand Show data source
Storage Warning
Corrosive/Moisture Sensitive/Store under Argon expand Show data source
Moisture Sensitive expand Show data source
MOISTURE SENSITIVE, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3261 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
14-34 expand Show data source
34 expand Show data source
Safety Statements
22-26-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
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
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Supplemental Hazard Statements
Reacts violently with water. expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
CF3C6H4SO2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 565849 external link
Caution
Low Melting Solid
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle