2-oxo-2H-chromene-6-sulfonyl chloride

• ChemBase ID: 10124
• Molecular Formular: C9H5ClO4S
• Molecular Mass: 244.6516
• Monoisotopic Mass: 243.95970732
• SMILES: c1(ccc2c(c1)ccc(=O)o2)S(=O)(=O)Cl
• Canonical SMILES: O=c1ccc2c(o1)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H5ClO4S/c10-15(12,13)7-2-3-8-6(5-7)1-4-9(11)14-8/h1-5H
• InChIKey: HQIPMBGUDSOVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromene-6-sulfonyl chloride
• IUPAC Traditional name: 2-oxochromene-6-sulfonyl chloride
• Synonyms: 2-Oxo-2H-1-benzopyran-6-sulfonyl chloride; 6-CS-Cl; Coumarin-6-sulfonyl chloride; Coumarin-6-sulphonyl chloride; 2-Oxo-2H-chromene-6-sulphonyl chloride; Coumarin-6-sulfonyl chloride; 2-oxo-2H-chromene-6-sulfonyl chloride; 香豆素-6-磺酰氯

Database IDs

• CAS Number: 10543-42-7
• MDL Number: MFCD01941320
• Beilstein Number: 196167
• PubChem SID: 160973431; 24884677
• PubChem CID: 2735833

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7296627
• LogD (pH = 7.4): 1.7296627
• Log P: 1.7296627
• Molar Refractivity: 55.7428 cm^3
• Polarizability: 21.855043 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-113°C; 117 - 119°C
• Hydrophobicity(logP): -0.56
• Fluorescence: λex 360 nm; λem 405 nm in acetonitrile (after derivatization with hexylamine)

Safety Information

• Storage Warning: CORROSIVE; Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥90% (HPLC); 95%; 97%
• Grade: for fluorescence; technical
• Empirical Formula (Hill Notation): C9H5ClO4S

DETAILS

Sigma Aldrich - 66408

Other Notes
Derivatizing agent for amines and phenols; fluorescence is produced in alkaline solution or in the presence of β-CD1,2