Home > Compound List > Compound details
6752-38-1 molecular structure
click picture or here to close

4-isocyanatobenzene-1-sulfonyl chloride

ChemBase ID: 151473
Molecular Formular: C7H4ClNO3S
Molecular Mass: 217.62956
Monoisotopic Mass: 216.96004167
SMILES and InChIs

SMILES:
c1cc(ccc1N=C=O)S(=O)(=O)Cl
Canonical SMILES:
O=C=Nc1ccc(cc1)S(=O)(=O)Cl
InChI:
InChI=1S/C7H4ClNO3S/c8-13(11,12)7-3-1-6(2-4-7)9-5-10/h1-4H
InChIKey:
PUXGCFRABSKGED-UHFFFAOYSA-N

Cite this record

CBID:151473 http://www.chembase.cn/molecule-151473.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-isocyanatobenzene-1-sulfonyl chloride
IUPAC Traditional name
4-isocyanatobenzenesulfonyl chloride
Synonyms
4-Isocyanatobenzenesulfonyl chloride
4-(Chlorosulfonyl)phenyl isocyanate
4-异氰酸苯磺酰氯
4-(氯磺酰)异氰酸苯酯
CAS Number
6752-38-1
EC Number
229-812-5
MDL Number
MFCD00007443
PubChem SID
162245626
24859078
PubChem CID
81230

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
317438 external link Add to cart Please log in.
Data Source Data ID
PubChem 81230 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8291044  LogD (pH = 7.4) 1.8291045 
Log P 1.8291045  Molar Refractivity 49.3242 cm3
Polarizability 18.82589 Å3 Polar Surface Area 63.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
55-58 °C(lit.) expand Show data source
Boiling Point
130 °C/1 mmHg(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
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
Risk Statements
34-36/37-42/43 expand Show data source
Safety Statements
26-27-28-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H317-H334-H335 expand Show data source
GHS Precautionary statements
P261-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 3261 8/PG 2 expand Show data source
Purity
97% expand Show data source
Linear Formula
ClSO2C6H4NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 317438 external link
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