N-(2-aminoethyl)-4-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 140884
• Molecular Formular: C9H11F3N2O2S
• Molecular Mass: 268.2560496
• Monoisotopic Mass: 268.04933326
• SMILES: c1cc(ccc1C(F)(F)F)S(=O)(=O)NCCN
• Canonical SMILES: NCCNS(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H11F3N2O2S/c10-9(11,12)7-1-3-8(4-2-7)17(15,16)14-6-5-13/h1-4,14H,5-6,13H2
• InChIKey: HOVKSPHQQLXZON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(2-aminoethyl)-4-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-(2-Aminoethyl)-4-(trifluoromethyl)benzenesulfonamide; N-(2-氨基乙基)-4-(三氟甲基)苯磺酰胺

Database IDs

• CAS Number: 917096-84-5
• MDL Number: MFCD10000907
• PubChem SID: 162235122
• PubChem CID: 43603470

CALCULATED PROPERTIES

• Acid pKa: 10.163145
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0513487
• LogD (pH = 7.4): -0.8332469
• Log P: 0.62345266
• Molar Refractivity: 57.0361 cm^3
• Polarizability: 22.09662 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-115 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CF3C6H4SO2NHCH2CH2NH2

DETAILS

Sigma Aldrich - 694967

Packaging
500 mg in glass bottle