4-(Cyanomethyl)benzene-1-sulfonyl Chloride - CAS 28338-22-9
Catalog: |
BB019820 |
Product Name: |
4-(Cyanomethyl)benzene-1-sulfonyl Chloride |
CAS: |
28338-22-9 |
Synonyms: |
4-(cyanomethyl)benzenesulfonyl chloride; 4-(cyanomethyl)benzenesulfonyl chloride |
IUPAC Name: | 4-(cyanomethyl)benzenesulfonyl chloride |
Description: | 4-(Cyanomethyl)benzene-1-sulfonyl Chloride (CAS# 28338-22-9) is a useful research chemical. |
Molecular Weight: | 215.66 |
Molecular Formula: | C8H6ClNO2S |
Canonical SMILES: | C1=CC(=CC=C1CC#N)S(=O)(=O)Cl |
InChI: | InChI=1S/C8H6ClNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5H2 |
InChI Key: | SNDFTKIOAMPBSQ-UHFFFAOYSA-N |
LogP: | 2.76098 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P330, P363, P403+P233, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
EP-3821947-A1 | Heterocyclic trpml1 agonists | 20191113 |
JP-2021506882-A | Exo-azaspirin inhibitor of Mennin-MLL interaction | 20171220 |
EP-0009788-A1 | Process for the preparation of mono-chloro-acetonitrile | 19781011 |
US-4270998-A | Process for the preparation of optionally substituted acetonitriles monohalogenated in the α-position | 19781011 |
Complexity: | 303 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 214.9807773 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 214.9807773 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 66.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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