1-isocyanatonaphthalene

• ChemBase ID: 75320
• Molecular Formular: C11H7NO
• Molecular Mass: 169.17938
• Monoisotopic Mass: 169.05276385
• SMILES: N(=C=O)c1cccc2ccccc12
• Canonical SMILES: O=C=Nc1cccc2c1cccc2
• InChI: InChI=1S/C11H7NO/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H
• InChIKey: BDQNKCYCTYYMAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanatonaphthalene
• IUPAC Traditional name: naphthalene, 1-isocyanato-
• Synonyms: 1-Isocyanatonapthalene; Naphth-1-yl isocyanate; 1-Naphthyl isocyanate; 1-naphthyl isocyanate; 1-萘基异氰酸酯; 1-异氰酸萘基酯

Database IDs

• CAS Number: 86-84-0
• EC Number: 201-703-7
• MDL Number: MFCD00003881
• Beilstein Number: 742779
• Merck Index: 146410
• PubChem SID: 162040238; 24850308
• PubChem CID: 66589

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8722782
• LogD (pH = 7.4): 2.8722782
• Log P: 2.8722782
• Molar Refractivity: 51.5802 cm^3
• Polarizability: 20.189524 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 4 °C(lit.); 4°C; 4°C
• Boiling Point: 267 °C/761 mmHg(lit.); 267°C; 269°C
• Flash Point: 113 °C; 113°C; 135°C(275°F); 235.4 °F
• Density: 1.177; 1.177 g/mL at 25 °C(lit.)
• Refractive Index: 1.6335; n20/D 1.6344(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Harmful/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38-42; 20-36/37/38-42
• Safety Statements: 23-26-27-36/37/39-45; 23-26-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302 + H312 + H332-H315-H319-H334-H335; H331-H315-H319-H335-H334
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: C10H7NCO

DETAILS

Sigma Aldrich - 170518

Packaging
5 g in glass bottle