1-isothiocyanatonaphthalene

• ChemBase ID: 122047
• Molecular Formular: C11H7NS
• Molecular Mass: 185.24498
• Monoisotopic Mass: 185.02992023
• SMILES: C(=Nc1c2c(ccc1)cccc2)=S
• Canonical SMILES: S=C=Nc1cccc2c1cccc2
• InChI: InChI=1S/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H
• InChIKey: JBDOSUUXMYMWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanatonaphthalene
• IUPAC Systematic name: 1-Isothiocyanatonaphthalene
• IUPAC Traditional name: ANIT
• Synonyms: 1-isothiocyanatonaphthalene; Kesscocide; 1-Naphthylisothiocyanate; 1-Naphthyl isothiocyanate; 1-萘异硫氰酸酯; 1-异硫氰酸萘酯

Database IDs

• CAS Number: 551-06-4
• EC Number: 208-990-8
• MDL Number: MFCD00003882
• Beilstein Number: 637868
• Merck Index: 146411
• PubChem SID: 24897706; 162216400
• PubChem CID: 11080
• CHEBI ID: 35455
• CHEMBL: 1381098
• Chemspider ID: 10609
• MeSH Name: 1-Naphthylisothiocyanate
• Wikipedia Title: 1-Naphthylisothiocyanate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.984547
• LogD (pH = 7.4): 3.9845479
• Log P: 3.9845479
• Molar Refractivity: 59.5711 cm^3
• Polarizability: 23.696423 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-57°C; 55 - 57°C; 55.5-57 °C(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: NX9100000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2923
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Risk Statements: 20/21-25-36/37/38-42; 23/24/25-34; R20/21, R25, R36/37/38, R42
• Safety Statements: 22-26-36/37-45; 26-36/37/39-45; S22, S26, S36/37, S45
• TSCA Listed: 是
• GHS Pictograms: GHS health hazard; GHS skull and crossbones; GHS05; GHS06; GHS08
• GHS Signal Word: DANGER; Danger
• GHS Hazard statements: 301, 312, 315, 319, 332, 334, 335; H301-H311-H331-H314-H318; H301-H312 + H332-H315-H319-H334-H335
• GHS Precautionary statements: 261, 280, 301+310, 305+351+338, 342+311; P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 98%
• Linear Formula: C10H7NCS

DETAILS

Sigma Aldrich - N4525

Packaging
10 g in glass bottle