CAS 1129-26-6 4-Methoxybenzenesulfonamide (HCID 70789)

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Basic information

CAS: 1129-26-6
Standard SMILES: COc1ccc(S(N)(=O)=O)cc1
InChIKey: MSFQEZBRFPAFEX-UHFFFAOYSA-N
Molecular formula: C7H9NO3S
Average molar mass: 187.22 g/mol
Monoisotopic mass: 187.03031415

Names & identifiers

Preferred name: 4-Methoxybenzenesulfonamide
IUPAC: 4-methoxybenzenesulfonamide
English name: 4-Methoxybenzenesulfonamide
Molecular formula: C7H9NO3S
Molecular weight: 187.22

Names & synonyms

4-MethoxybenzenesulfonamideBenzenesulfonamide, p-methoxy-BRN 2047881DTXSID901502004-11-00-00588 (Beilstein Handbook Reference)NSC 73188RefChem:99625DTXCID0072691Benzenesulfonamide, p-methoxy-(6CI,7CI,8CI)846-091-8MSFQEZBRFPAFEX-UHFFFAOYSA-N1129-26-6

Show more names

p-anisolesulfonamidep-Anisolesulphonamidep-methoxy-benzenesulfonamid4-methoxy-benzenesulfonamidBenzenesulfonamide, 4-methoxy- (9CI)4-METHOXYBENZENESULFONAMIDE ISO 9001：2015 REACH

4-Methoxybenzenesulphonamide4-methoxybenzene-1-sulfonamidep-MethoxybenzenesulfonamideBenzenesulfonamide, 4-methoxy-4-Methoxy-benzenesulfonamideMFCD00025392Cambridge id 51040054-methoxy benzenesulfonamide

Database identifiers

CAS: 1129-26-6
PubChem CID: 70789
DTXSID: DTXSID90150200
ChEMBL: CHEMBL176402
EC Number: 846-091-8
Nikkaji: J409.571E

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 77.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 224

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

LogP0.48

Physicochemical properties

Melting point: 111 · 111-115 °C(lit.)
Boiling point: 352.2 · 352.2±44.0 °C(Predicted)
Density: 1.3553 · 1.3553 (rough estimate)
refractive index: 1.637 · 1.6370 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Powder
pka: 10.26 · 10.26±0.10(Predicted)
color: White to off-white
Water Solubility: Slightly soluble in water.
BRN: 2047881 · 2047881
InChI: 1S/C7H9NO3S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H2,8,9,10)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: DB2900000
hs_code: 29350090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 3 items

UsesIt is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.

Uses4-Methoxybenzenesulfonamide may be used in the preparation of S,S-dimethyl-N-p-methoxybenzenesulfonylsulfilimine. It may also be used as a ligand to generate novel bis-tetrahydrofuran–based human immunodeficiency virus (HIV) protease inhibitor.

General Description4-Methoxybenzenesulfonamide, also known as p-methoxybenzenesulfonamide, is an aromatic sulfonamide. It can undergo polyaddition with vinyloxiranes in the presence of a palladium catalyst.