isocyanatocycloheptane

• ChemBase ID: 117022
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: C(=NC1CCCCCC1)=O
• Canonical SMILES: O=C=NC1CCCCCC1
• InChI: InChI=1S/C8H13NO/c10-7-9-8-5-3-1-2-4-6-8/h8H,1-6H2
• InChIKey: JCNLHDHXQVZQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isocyanatocycloheptane
• IUPAC Traditional name: isocyanatocycloheptane
• Synonyms: isocyanatocycloheptane; Cycloheptyl isocyanate; 异氰酸环庚酯

Database IDs

• CAS Number: 4747-68-6
• MDL Number: MFCD03701629
• PubChem SID: 162102373; 24874771
• PubChem CID: 3356886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2012196
• LogD (pH = 7.4): 2.2012196
• Log P: 2.2012196
• Molar Refractivity: 38.9534 cm^3
• Polarizability: 15.230217 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 188-189 °C(lit.)
• Flash Point: 163.4 °F; 73 °C
• Density: 1.051 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4680(lit.)
• Partition Coefficient: 1.941

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36-45
• 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

Product Information

• Purity: 95+%; 97%
• Linear Formula: C7H13NCO

DETAILS

Sigma Aldrich - 571962

Packaging
1 g in glass bottle