5-isocyanato-2,3-dihydro-1H-indene

• ChemBase ID: 147812
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1cc2c(cc1N=C=O)CCC2
• Canonical SMILES: O=C=Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C10H9NO/c12-7-11-10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3H2
• InChIKey: PYJJKIOYUUDDDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-2,3-dihydro-1H-indene
• IUPAC Traditional name: 5-isocyanato-2,3-dihydro-1H-indene
• Synonyms: 5-Indanyl isocyanate; 5-茚满基异氰酸酯

Database IDs

• CAS Number: 120912-37-0
• MDL Number: MFCD01863687
• PubChem SID: 162241995; 24873589
• PubChem CID: 5003681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.890487
• LogD (pH = 7.4): 2.890487
• Log P: 2.890487
• Molar Refractivity: 48.0112 cm^3
• Polarizability: 17.271338 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 245 °C(lit.)
• Flash Point: 101 °C; 213.8 °F
• Density: 1.106 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.56(lit.)

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: 23-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: 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: 97%
• Empirical Formula (Hill Notation): C10H9NO

DETAILS

Sigma Aldrich - 511900

Packaging
2 g in glass bottle