4-(dipropylsulfamoyl)benzoyl chloride

• ChemBase ID: 91921
• Molecular Formular: C13H18ClNO3S
• Molecular Mass: 303.80492
• Monoisotopic Mass: 303.06959212
• SMILES: ClC(=O)c1ccc(cc1)S(=O)(=O)N(CCC)CCC
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc(cc1)C(=O)Cl)CCC
• InChI: InChI=1S/C13H18ClNO3S/c1-3-9-15(10-4-2)19(17,18)12-7-5-11(6-8-12)13(14)16/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: LCQXGFTXKWEWQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dipropylsulfamoyl)benzoyl chloride
• IUPAC Traditional name: 4-(dipropylsulfamoyl)benzoyl chloride
• Synonyms: 4-[(dipropylamino)sulfonyl]benzene-1-carbonyl chloride; N,N-Dipropyl-4-sulphamidobenzoyl chloride; 4-(Di-n-propylaminosulfonyl)benzoyl chloride; 4-(Di-n-propylsulfamoyl)benzoyl chloride; 4-二正丙氨磺酰苄氧基氯

Database IDs

• CAS Number: 29171-72-0
• MDL Number: MFCD00121817
• PubChem SID: 162078619
• PubChem CID: 2735528

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.976202
• LogD (pH = 7.4): 2.976202
• Log P: 2.976202
• Molar Refractivity: 77.6692 cm^3
• Polarizability: 30.44111 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61°C; 62-63°C

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 96%; TECH