N-butylbenzenesulfonamide

• ChemBase ID: 1820
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: CCCCNS(=O)(=O)c1ccccc1
• Canonical SMILES: CCCCNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
• InChIKey: IPRJXAGUEGOFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butylbenzenesulfonamide
• IUPAC Traditional name: N-butyl-benzenesulfonamide
• Synonyms: N-(n-BUTYL)BENZENESULFONAMIDE; N-Butylbenzenesulfonamide; N-Butyl-Benzenesulfonamide; N-Butylbenzenesulfonamide; N-丁基苯磺酰胺

Database IDs

• CAS Number: 3622-84-2
• EC Number: 222-823-6
• MDL Number: MFCD00025024
• PubChem SID: 46505191; 160965275; 24892120
• PubChem CID: 19241

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.185303
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1268437
• LogD (pH = 7.4): 2.1262214
• Log P: 2.1268516
• Molar Refractivity: 56.9862 cm^3
• Polarizability: 22.96586 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.83
• LOG S: -2.67
• Solubility (Water): 4.60e-01 g/l

PROPERTIES

Physical Property

• Boiling Point: 314 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.15 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.525(lit.)
• Vapor Pressure: 0.35 mmHg ( 150 °C)

Safety Information

• RTECS: DB1283000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 99%
• Linear Formula: C6H5SO2NH(CH2)3CH3

DETAILS

MP Biomedicals - 05211685

MP Biomedicals Rare Chemical collection

DrugBank - DB02055

Drug information: experimental

Sigma Aldrich - B90653

Packaging
250 mL in poly bottle