1-[(1S)-1-isocyanatoethyl]naphthalene

• ChemBase ID: 137679
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: C[C@@H](c1cccc2c1cccc2)N=C=O
• Canonical SMILES: O=C=N[C@H](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/t10-/m0/s1
• InChIKey: GONOHGQPZFXJOJ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S)-1-isocyanatoethyl]naphthalene
• IUPAC Traditional name: 1-[(1S)-1-isocyanatoethyl]naphthalene
• Synonyms: (S)-NEI; (S)-(+)-1-(1-Naphthyl)ethyl isocyanate; (S)-(+)-1-(1-萘基)乙基异氰酸酯; (S)-(+)-1-(1-萘基)乙基 异氰酸酯

Database IDs

• CAS Number: 73671-79-1
• MDL Number: MFCD00064181
• Beilstein Number: 4675071; 4675069
• PubChem SID: 24857824; 162231941
• PubChem CID: 7023510

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

• Boiling Point: 106-108 °C/0.16 mmHg(lit.); 106-108°C/0.16m
• Flash Point: 199.4 °F; 93 °C; 93°C(199°F)
• Density: 1.118; 1.128 g/mL at 25 °C(lit.)
• Refractive Index: 1.6045; n20/D 1.604(lit.)
• Optical Rotation: [α]20/D +45°, c = 3.5 in toluene; +47 (c=3.5 in toluene)

Safety Information

• Storage Warning: Moisture Sensitive
• 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: 20/22-36/37/38-42; 36/37/38-42/43
• Safety Statements: 23-26-36/37; 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H319-H334-H335; H331-H302-H315-H319-H335-H334-H227
• GHS Precautionary statements: P210-P285-P305+P351+P338-P302+P352-P405-P501A; 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99%; 95%; 99%
• Grade: Flukabrand™ ChiraSelect reagent
• Optical Purity: ee: ≥99% (GLC); ee: 96% (GLC)
• Quality: stabilized
• Linear Formula: C10H7CH(CH3)NCO

DETAILS

Sigma Aldrich - 295957

Packaging
1 g in ampule
250 mg in ampule

Sigma Aldrich - 421782

Legal Information
Flukabrand is a trademark of Sigma-Aldrich GmbH