1-acetyl-2,3-dihydro-1H-indole-5-sulfonyl chloride

• ChemBase ID: 19017
• Molecular Formular: C10H10ClNO3S
• Molecular Mass: 259.7093
• Monoisotopic Mass: 259.00699187
• SMILES: S(=O)(=O)(c1cc2c(N(C(=O)C)CC2)cc1)Cl
• Canonical SMILES: CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H10ClNO3S/c1-7(13)12-5-4-8-6-9(16(11,14)15)2-3-10(8)12/h2-3,6H,4-5H2,1H3
• InChIKey: QNFXLCHANYHGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-2,3-dihydro-1H-indole-5-sulfonyl chloride
• IUPAC Traditional name: 1-acetyl-2,3-dihydroindole-5-sulfonyl chloride
• Synonyms: 1-acetyl-5-indolinesulfonyl chloride; N-Acetylindoline-5-sulphonyl chloride 97%; 1-Acetylindoline-5-sulfonyl chloride; 1-Acetyl-5-indolinesulfonoyl chloride; 1-acetylindoline-5-sulfonyl chloride; 1-acetyl-2,3-dihydro-1H-indole-5-sulfonyl chloride

Database IDs

• CAS Number: 52206-05-0
• MDL Number: MFCD07368558
• PubChem SID: 160982324
• PubChem CID: 14024596

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0612137
• LogD (pH = 7.4): 1.0612137
• Log P: 1.0612137
• Molar Refractivity: 61.5407 cm^3
• Polarizability: 24.277903 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C; 169-171°C; 170 - 172 °C; 172-174°C
• Partition Coefficient: 1.53
• Hydrophobicity(logP): -0.61

Safety Information

• Storage Condition: Store under N2, Hygroscopic
• Storage Warning: CORROSIVE; Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: >95%; 95%; 95+%; 97%