4-Butylbenzenesulfonamide

Base Information

• Chemical Name: 4-Butylbenzenesulfonamide
• CAS No.: 1135-00-8
• Molecular Formula: C10H15 N O2 S
• Molecular Weight: 213.301
• Hs Code.: 2935009090
• DSSTox Substance ID: DTXSID10366043
• Nikkaji Number: J1.605.330I
• Wikidata: Q82151100
• Pharos Ligand ID: WY2DCDSDFY4G
• ChEMBL ID: CHEMBL150043
• Mol file: 1135-00-8.mol

Synonyms:4-butylbenzenesulfonamide;1135-00-8;4-n-Butylbenzenesulfonamide;4-butylbenzene-1-sulfonamide;4-n-butylbenzenesulphonamide;4-Butyl-benzenesulfonamide;CHEMBL150043;Benzenesulfonamide, 4-butyl-;4-(But-1-yl)benzenesulphonamide;6YP;Maybridge1_000070;Cambridge id 5152080;MixCom1_000136;Oprea1_731134;CBDivE_004636;MLS000685454;SCHEMBL607623;DTXSID10366043;IWEMSJAOIKQBBZ-UHFFFAOYSA-N;HMS2615H17;BAA13500;BDBM50423788;CCG-44076;MFCD00465202;AKOS001607970;FS-4309;SB79339;4-N-Butylbenzenesulfonamide, AldrichCPR;SMR000312418;FT-0617942;EN300-1452622;A803057;SR-01000633941-1;BRD-K91323464-001-08-3

Chemical Property of 4-Butylbenzenesulfonamide

Chemical Property:

• Vapor Pressure: 3.46E-05mmHg at 25°C
• Melting Point: 93oC
• Boiling Point: 354°C at 760 mmHg
• PKA: 10.20±0.10(Predicted)
• Flash Point: 167.9°C
• PSA: 68.54000
• Density: 1.157g/cm³
• LogP: 3.45770
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 213.08234989
• Heavy Atom Count: 14
• Complexity: 248

Purity/Quality:

97% ^*data from raw suppliers

4-Butylbenzenesulfonamide 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22
• Safety Statements: 22-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC1=CC=C(C=C1)S(=O)(=O)N

Technology Process of 4-Butylbenzenesulfonamide

There total 3 articles about 4-Butylbenzenesulfonamide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 96.0%

4-butylbenzene-1-sulfonyl chloride (54997-92-1) → (4-n-butylbenzene)sulfonamide (1135-00-8)

Guidance literature:

With ammonium hydroxide; In acetone; at 20 ℃;

DOI:10.1021/acs.jmedchem.0c02094

Reference yield: 94.0%

N-tert-butyl-4-butylbenzenesulfonamide (576171-88-5) → (4-n-butylbenzene)sulfonamide (1135-00-8)

Guidance literature:

With boron trichloride; In dichloromethane; at 20 ℃; for 0.5h;

DOI:10.1016/S0040-4039(03)01020-7

Reference yield:

1-butylbenzene (104-51-8) → (4-n-butylbenzene)sulfonamide (1135-00-8)

Guidance literature:

With chlorosulfonic acid; chloroform; at 0 ℃; Erwaermen des entstandenen Chlorids mit Ammoniumcarbonat auf 100grad;

DOI:10.1021/ja01857a055

upstream raw materials:

1-butylbenzene

4-butylbenzene-1-sulfonyl chloride

N-tert-butyl-4-butylbenzenesulfonamide

Downstream raw materials:

4-n-butanoylbenzenesulfonamide

4-(aminosulfonyl)-benzoic acid

fac-(o-bis(diphenylphosphino)benzene)PtMe₃(NHSO₂-p-C₆H₄(CH₂)3CH₃)

(4-butylbenzene-1-sulfonamido)bisphenylphosphine