naphthalene-2-sulfonic acid

• ChemBase ID: 5878
• Molecular Formular: C10H8O3S
• Molecular Mass: 208.23372
• Monoisotopic Mass: 208.01941512
• SMILES: S(=O)(=O)(O)c1cc2ccccc2cc1
• Canonical SMILES: OS(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
• InChIKey: KVBGVZZKJNLNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-2-sulfonic acid
• IUPAC Traditional name: 2-naphthalenesulfonic acid
• Synonyms: Naphthalene-2-sulphonic acid; Naphthalene-2-sulfonic acid; 2-NAPHTHALENESULFONIC ACID; 2-Naphthalenesulfonic acid; naphthalene-2-sulfonic acid hydrate; β-NAPHTHALENESULFONIC ACID; Naphthalene-2-sulfonic acid; 2-萘磺酸

Database IDs

• CAS Number: 76530-12-6; 120-18-3
• EC Number: 204-375-3
• MDL Number: MFCD00149271; MFCD00004089
• PubChem SID: 24855002; 160969305; 99444725
• PubChem CID: 8420

CALCULATED PROPERTIES

JChem

• Polarizability: 22.397469 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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

ALOGPS 2.1

• Solubility (Water): 3.28e-01 g/l
• Log P: -0.38
• LOG S: -2.8

PROPERTIES

Safety Information

• Storage Warning: Corrosive; Hygroscopic
• RTECS: QK1225000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2583; UN2585
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; 35; R:34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H303
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• RID/ADR: UN 2583 8/PG 2

Pharmacology Properties

• Gene Information: human ... EGFR(1956), LCK(3932)

Product Information

• Purity: 70%; 95%; 97%; 98%
• Grade: technical grade
• Linear Formula: C10H7SO3H

DETAILS

DrugBank - DB08254

Drug information: experimental

Sigma Aldrich - 249548

Packaging
5, 100 g in glass bottle
Physical properties
Contains up to 15% sulfuric acid