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3118-68-1 molecular structure
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3-cyanobenzene-1-sulfonamide

ChemBase ID: 22248
Molecular Formular: C7H6N2O2S
Molecular Mass: 182.19974
Monoisotopic Mass: 182.01499844
SMILES and InChIs

SMILES:
c1(cc(ccc1)C#N)S(=O)(=O)N
Canonical SMILES:
N#Cc1cccc(c1)S(=O)(=O)N
InChI:
InChI=1S/C7H6N2O2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,(H2,9,10,11)
InChIKey:
LTOFQPCBIZPXFH-UHFFFAOYSA-N

Cite this record

CBID:22248 http://www.chembase.cn/molecule-22248.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-cyanobenzene-1-sulfonamide
IUPAC Traditional name
benzenesulfonamide, 3-cyano-
Synonyms
3-Cyanobenzenesulfonamide
3-Cyanobenzenesulfonamide
3-氰基苯磺酰胺
3-苯甲腈苯磺酸胺
CAS Number
3118-68-1
MDL Number
MFCD02089633
PubChem SID
160985555
PubChem CID
2808718

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.970319  H Acceptors
H Donor LogD (pH = 5.5) 0.43535975 
LogD (pH = 7.4) 0.43433946  Log P 0.43537277 
Molar Refractivity 43.9375 cm3 Polarizability 17.477251 Å3
Polar Surface Area 83.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
151-153°C expand Show data source
151-153°C expand Show data source
151-156 °C expand Show data source
152 - 154°C expand Show data source
Hydrophobicity(logP)
0.31 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN3439 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
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
7/9-22-24/25-26-36/37-38-51 expand Show data source
9-26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H6N2O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 708240 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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