naphthalene-1-thiol

• ChemBase ID: 143263
• Molecular Formular: C10H8S
• Molecular Mass: 160.23552
• Monoisotopic Mass: 160.03467126
• SMILES: c1ccc2c(c1)cccc2S
• Canonical SMILES: Sc1cccc2c1cccc2
• InChI: InChI=1S/C10H8S/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
• InChIKey: SEXOVMIIVBKGGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1-thiol
• IUPAC Traditional name: 1-naphthalenethiol
• Synonyms: α-Naphthalenethiol; Naphthalene-1-thiol; 1-Mercaptonaphthalene; 1-Naphthylthiol; 1-Naphthalenethiol; 1-Thionaphthol; 1-硫代萘酚; 1-萘硫醇; 1-萘硫酚; 1-硫代萘酚

Database IDs

• CAS Number: 529-36-2
• EC Number: 208-462-7
• MDL Number: MFCD00039599
• PubChem SID: 162237484
• PubChem CID: 68259

CALCULATED PROPERTIES

• Acid pKa: 6.7399793
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0325658
• LogD (pH = 7.4): 2.3786602
• Log P: 3.0559297
• Molar Refractivity: 50.518 cm^3
• Polarizability: 21.045527 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.158 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/37/38; 22-51
• Safety Statements: 26-36/37; 61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• RID/ADR: UN 3082 9/PG 3
• VBF: 144

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C10H8S

DETAILS

Sigma Aldrich - 724742

Packaging
5 g in glass bottle