2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride

• ChemBase ID: 12795
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: C1COc2c(O1)ccc(c2)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C8H7ClO4S/c9-14(10,11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2
• InChIKey: JWHSRWUHRLYAPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride
• Synonyms: 6-(Chlorosulphonyl)-2,3-dihydro-1,4-benzodioxine; 2,3-Dihydro-1,4-benzodioxine-6-sulphonyl chloride; 2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride; 2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl chloride; 2,3-dihydrobenzo[b][1,4]dioxine-6-sulfonyl chloride; 2,3-Dihydro-1,4-benzodioxine-6-sulfonyl chloride; 1,4-Benzodioxan-6-sulfonyl chloride; 1,4-Benzodioxane-6-sulfonyl chloride; 2,3-二氢-1,4-苯并二噁英-6-磺酰氯; 苯并-1,4-二噁烷-6-磺酰氯; 1,4-苯并二氧杂环乙烷-6-磺酰氯

Database IDs

• CAS Number: 63758-12-3
• MDL Number: MFCD02677681
• PubChem SID: 160976102
• PubChem CID: 2776169

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4326813
• LogD (pH = 7.4): 1.4326813
• Log P: 1.4326813
• Molar Refractivity: 51.2096 cm^3
• Polarizability: 20.817135 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C; 65-67°C; 65-70 °C; 65-71°C
• Partition Coefficient: 1.651
• Hydrophobicity(logP): 0.094

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; IRRITANT; 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: 26-36/37/39-45; 26-36/37-45
• 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
• RID/ADR: UN 3261 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H7ClO4S

DETAILS

Sigma Aldrich - 724254

Packaging
1 g in glass bottle