naphthalene-2-thiol

• ChemBase ID: 74283
• Molecular Formular: C10H8S
• Molecular Mass: 160.23552
• Monoisotopic Mass: 160.03467126
• SMILES: Sc1cc2c(cc1)cccc2
• Canonical SMILES: Sc1ccc2c(c1)cccc2
• InChI: InChI=1S/C10H8S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
• InChIKey: RFCQDOVPMUSZMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-2-thiol
• IUPAC Traditional name: naphthalene-2-thiol; 2-naphthalenethiol
• Synonyms: 2-MERCAPTONAPHTHALENE; naphthalene-2-thiol; Thio-2-naphthol (β); 2-Naphthalenethiol; Naphthalene-2-thiol; 2-Naphthyl mercaptan; 2-Sulphanylnaphthalene; 2-Thionaphthol 98%; 2-Mercaptonaphthalene; 2-Thionaphthol; 2-Naphthalenethiol; 2-萘硫酚; 硫代-2-萘酚 (β); 2-萘硫醇; 2-萘硫酚

Database IDs

• CAS Number: 91-60-1
• EC Number: 202-082-5
• MDL Number: MFCD00004086
• Beilstein Number: 636389
• Merck Index: 146379
• PubChem SID: 162039202; 24856405; 24889151
• PubChem CID: 7058
• FEMA ID: 3314
• Flavis Number: 12.033

CALCULATED PROPERTIES

• Acid pKa: 6.739963
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0325649
• LogD (pH = 7.4): 2.3786492
• Log P: 3.0559297
• Molar Refractivity: 50.518 cm^3
• Polarizability: 21.04197 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79°C; 79-80°C; 79-81 °C; 79-81 °C(lit.); 79-83°C
• Boiling Point: 286 °C(lit.); 286°C; 286°C
• Density: 1.55

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Stench/Air Sensitive/Keep Cold/Store under Argon
• RTECS: QK3930000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 26-36/37
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥99.0% (GC); 95+%; 98%; 98+%; 99%
• Grade: purum
• Linear Formula: C10H7SH

DETAILS

MP Biomedicals - 05211865

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 270849

Packaging
5, 25 g in glass bottle

REFERENCES

• Used in combination with TFA for the cleavage of N-ferrocenylmethyl (Fcm) protecting groups (see Ferrocenecarboxaldehyde, 39254) in peptide synthesis: Angew. Chem. Int. Ed., 25, 159 (1986).