Home > Compound List > Compound details
54997-90-9 molecular structure
click picture or here to close

4-(propan-2-yl)benzene-1-sulfonyl chloride

ChemBase ID: 9953
Molecular Formular: C9H11ClO2S
Molecular Mass: 218.70044
Monoisotopic Mass: 218.01682827
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)C(C)C)Cl
Canonical SMILES:
CC(c1ccc(cc1)S(=O)(=O)Cl)C
InChI:
InChI=1S/C9H11ClO2S/c1-7(2)8-3-5-9(6-4-8)13(10,11)12/h3-7H,1-2H3
InChIKey:
CETRNHJIXGITKR-UHFFFAOYSA-N

Cite this record

CBID:9953 http://www.chembase.cn/molecule-9953.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(propan-2-yl)benzene-1-sulfonyl chloride
IUPAC Traditional name
4-isopropylbenzenesulfonyl chloride
Synonyms
Cumene-4-sulfonyl chloride
4-Isopropylbenzenesulfonyl chloride
4-Isopropylbenzenesulfonyl chloride
4-(Chlorosulphonyl)cumene
4-(Prop-2-yl)benzenesulphonyl chloride
4-Isopropylbenzenesulphonyl chloride, tech
4-Isopropylbenzene-1-sulfonyl chloride
4-Isopropyl-benzenesulfonyl chloride
4-异丙基苯磺酰氯
CAS Number
54997-90-9
EC Number
000-000-0
MDL Number
MFCD00041510
Beilstein Number
1103862
PubChem SID
24879523
160973260
PubChem CID
2734882

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.164558  LogD (pH = 7.4) 3.164558 
Log P 3.164558  Molar Refractivity 54.443 cm3
Polarizability 21.81519 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)
Boiling Point
142°C/5mm expand Show data source
142°C/5mm expand Show data source
Flash Point
>100°C expand Show data source
>110°C(230°F) expand Show data source
Density
1.22 expand Show data source
1.220 expand Show data source
1.220 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.539 expand Show data source
1.5390 expand Show data source
n20/D 1.5410(lit.) expand Show data source
Hydrophobicity(logP)
1.597 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
3265 expand Show data source
UN3265 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
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
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
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Purity
95% expand Show data source
96% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
(CH3)2CHC6H4SO2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 556149 external link
Packaging
5, 25, 100 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