(2H7)naphthalene-2-sulfonic acid hydrate

• ChemBase ID: 150365
• Molecular Formular: C10H10O4S
• Molecular Mass: 226.249
• Monoisotopic Mass: 226.0299798
• SMILES: c1ccc2cc(ccc2c1)S(=O)(=O)O.O
• Canonical SMILES: OS(=O)(=O)c1ccc2c(c1)cccc2.O
• InChI: InChI=1S/C10H8O3S.H2O/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h1-7H,(H,11,12,13);1H2
• InChIKey: HKGOFWIZZIYCOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₇)naphthalene-2-sulfonic acid hydrate
• IUPAC Traditional name: (^2H₇)naphthalene-2-sulfonic acid hydrate
• Synonyms: 2-Naphthalene-d7-sulfonic acid hydrate; 2-萘-d7-磺酸 水合物

Database IDs

• MDL Number: MFCD06200254
• PubChem SID: 162244526; 24872368
• PubChem CID: 16213382

CALCULATED PROPERTIES

• Acid pKa: -1.8054581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23276441
• LogD (pH = 7.4): -0.23276944
• Log P: 2.1436293
• Molar Refractivity: 53.1307 cm^3
• Polarizability: 22.433132 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-121 °C(lit.)
• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Oxidising (O); Toxic (T)
• UN Number: 2583
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 49-8-23/24/25-34-43
• Safety Statements: 53-22-36/37/39-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331-H334
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P310
• RID/ADR: UN 2583 8/PG 2

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 215.14 by atom % calculation
• Linear Formula: C10D7SO3H · xH2O

DETAILS

Sigma Aldrich - 491446

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.