4-tert-Butylbenzenesulfonamide

HCID 222872

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Basic information

CAS: 6292-59-7
Standard SMILES: CC(C)(C)c1ccc(S(N)(=O)=O)cc1
InChIKey: KYDZEZNYRFJCSA-UHFFFAOYSA-N
Molecular formula: C10H15NO2S
Average molar mass: 213.3 g/mol
Monoisotopic mass: 213.08234972

Names & identifiers

Preferred name: 4-tert-Butylbenzenesulfonamide
IUPAC: 4-tert-butylbenzenesulfonamide
English name: 4-tert-Butylbenzenesulfonamide
Molecular formula: C10H15NO2S
Molecular weight: 213.3

Names & synonyms

4-tert-Butylbenzenesulfonamide6292-59-7benzenesulfonamide, 4-(1,1-dimethylethyl)-P-tert-Butylbenzenesulfonamide3HBX5G8GUVNSC-99114-(1,1-Dimethylethyl)benzenesulfonamide4-tert-butyl-benzenesulfonamideDTXSID70278754RefChem:100510DTXCID40229910613-109-9

Show more names

Bosentan Related CoMpound EBUTTPARK 44\03-78Bosentan USP RC Ep-TosylbenzylamineBosentan EP Impurity-EBosentan USP Impurity Et-Butyl bezene sulfonamide4-t-ButylbenzenesulfonamideBosentan Related Compound 24-t-Butylbenzenesulphonamide

6953-64-64-(tert-butyl)benzenesulfonamide4-tert-butylbenzenesulphonamide4-tert-butylbenzene-1-sulfonamideMFCD00068599p-t-butylbenzenesulfonamidep-t-butylphenyl-sulfonamideCambridge id 5103993

Database identifiers

CAS: 6292-59-7
PubChem CID: 222872
DTXSID: DTXSID70278754
UNII: 3HBX5G8GUV
EC Number: 613-109-9
Nikkaji: J2.329.895C

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 68.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 276

Physicochemical properties

Melting point: 136 · 136-138°C
Boiling point: 337.2 · 337.2±35.0 °C(Predicted)
Density: 1.152 · 1.152±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Ethyl Acetate (Sparingly)
pka: 10.22 · 10.22±0.10(Predicted)
form: Solid
color: White to Off-White
Major Application: pharmaceutical (small molecule)
InChI: 1S/C10H15NO2S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H2,11,12,13)
InChIKey: KYDZEZNYRFJCSA-UHFFFAOYSA-N
SMILES: [S](=O)(=O)(N)c1ccc(cc1)C(C)(C)C
CAS DataBase Reference: 6292 · 6292-59-7(CAS DataBase Reference)
FDA UNII: 3 HBX5G8GUV · 3HBX5G8GUV
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22
Safety Statements: 22 · 22-36/37/39
Hazard Note: Irritant
HS Code: 29350090 · 29350090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (3 of 9) of reports.

Danger

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

Safety data

hs_code: 29350090
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 22-36/37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313