isocyanatocyclopentane

• ChemBase ID: 25027
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: C(=NC1CCCC1)=O
• Canonical SMILES: O=C=NC1CCCC1
• InChI: InChI=1S/C6H9NO/c8-5-7-6-3-1-2-4-6/h6H,1-4H2
• InChIKey: CZALJDQHONFVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isocyanatocyclopentane
• IUPAC Traditional name: isocyanatocyclopentane
• Synonyms: Cyclopentyl isocyanate; Isocyanatocyclopentane; CYCLOPENTYL ISOCYANATE; 环戊基异氰酸酯

Database IDs

• CAS Number: 4747-71-1
• MDL Number: MFCD02093695
• PubChem SID: 160988334; 24873894
• PubChem CID: 643500

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3120823
• LogD (pH = 7.4): 1.3120823
• Log P: 1.3120823
• Molar Refractivity: 29.7514 cm^3
• Polarizability: 11.557993 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Boiling Point: 147 °C(lit.)
• Flash Point: 36 °C; 96.8 °F
• Density: 0.986 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.447(lit.)
• Vapor Pressure: 2.83 psi ( 20 °C)
• Partition Coefficient: 1.057
• Hydrophobicity(logP): 0.603

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3080
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 10-20/21/22-36/37/38
• Safety Statements: 16-26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-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 3080 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: C5H9NCO

DETAILS

Sigma Aldrich - 516589

Packaging
1, 5 g in glass bottle