1-(1-isocyanatoethyl)naphthalene

• ChemBase ID: 112592
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: CC(N=C=O)c1cccc2c1cccc2
• Canonical SMILES: O=C=NC(c1cccc2c1cccc2)C
• InChI: InChI=1S/C13H11NO/c1-10(14-9-15)12-8-4-6-11-5-2-3-7-13(11)12/h2-8,10H,1H3
• InChIKey: GONOHGQPZFXJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-isocyanatoethyl)naphthalene
• IUPAC Traditional name: 1-(1-isocyanatoethyl)naphthalene
• Synonyms: 1-(1-Naphthyl)ethyl isocyanate; (-)-α-(1-NAPHTHYL)ETHYLISOCYANATE; 1-(1-萘基)乙基异氰酸酯

Database IDs

• CAS Number: 88442-63-1
• MDL Number: MFCD00064180
• PubChem SID: 162106707; 24856246
• PubChem CID: 602753

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0879054
• LogD (pH = 7.4): 3.0879054
• Log P: 3.0879054
• Molar Refractivity: 58.8198 cm^3
• Polarizability: 23.901312 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 199.4 °F; 93 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-28-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• 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: 95%
• Empirical Formula (Hill Notation): C13H11NO

DETAILS

MP Biomedicals - 05224795

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 267864

Packaging
1, 5 g in glass bottle