1-isothiocyanatonaphthalene

• ChemBase ID: 52165
• Molecular Formular: C11H7NS
• Molecular Mass: 185.24498
• Monoisotopic Mass: 185.02992023
• SMILES: c1(cccc2ccccc12)N=C=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 Traditional name: ANIT
• Synonyms: 1-Naphthyl isothiocyanate; 1-Naphthyl isothiocyanate; α-NAPHTHYL ISOTHIOCYANATE; 1-萘异硫氰酸酯

Database IDs

• CAS Number: 551-06-4
• EC Number: 208-990-8
• MDL Number: MFCD00003882
• PubChem SID: 162056928
• PubChem CID: 11080

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: 55.5-57 °C(lit.); 55-57°C

Safety Information

• Storage Condition: 2-8°C, Desiccate
• Storage Warning: IRRITANT-HARMFUL
• RTECS: NX9100000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 20/21-25-36/37/38-42; R:25; R:25-36
• Safety Statements: 22-26-36/37-45; S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: false
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02151732

Protein reagent for end-group analysis.

MP Biomedicals - 05206460

MP Biomedicals Rare Chemical collection