4-Methanesulfonylbenzylamine hydrochloride - ≥98% , CAS No.98593-51-2

CAS: 98593-51-2 Cat. No.: M196148 Molecular Weight: 221.7 EC Number: 811-465-1

GRADE & PURITY ≥98%

Synonyms

(4-(METHYLSULFONYL)PHENYL)METHANAMINE HCL | 4-(methylsulfonyl) benzylamine hydrochloride | EN300-39118 | SY003358 | 4-(Methylsulfonyl)benzylamine hydrochloride | 4-methylsulphonylbenzyl amine hydrochloride | DTXSID90913175 | NRXMOYDZMKXKMJ-UHFFFAOYSA-N |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(4-(METHYLSULFONYL)PHENYL)METHANAMINE HCL | 4-(methylsulfonyl) benzylamine hydrochloride | EN300-39118 | SY003358 | 4-(Methylsulfonyl)benzylamine hydrochloride | 4-methylsulphonylbenzyl amine hydrochloride | DTXSID90913175 | NRXMOYDZMKXKMJ-UHFFFAOYSA-N |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192350
• Canonical Smiles: CS(=O)(=O)C1=CC=C(C=C1)CN.Cl
• IUPAC Name: (4-methylsulfonylphenyl)methanamine;hydrochloride
• InChIKey: NRXMOYDZMKXKMJ-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO2S.ClH/c1-12(10,11)8-4-2-7(6-9)3-5-8;/h2-5H,6,9H2,1H3;1H
• Isomeric SMILES: CS(=O)(=O)C1=CC=C(C=C1)CN.Cl
• Molecular Weight: 221.7
• Reaxy-Rn: 3708676
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3708676&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Sulfones Organopnictogen compounds Organic oxides Organic chloride salts Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Benzylamine - Phenylmethylamine - Aralkylamine - Sulfone - Sulfonyl - Amine - Organic chloride salt - Hydrocarbon derivative - Organic salt - Organic oxide - Organopnictogen compound - Primary amine - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 221.710 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 221.028 Da
• Monoisotopic Mass: 221.028 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 222.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3