1-isocyanatoheptane

• ChemBase ID: 150176
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: CCCCCCCN=C=O
• Canonical SMILES: CCCCCCCN=C=O
• InChI: InChI=1S/C8H15NO/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3
• InChIKey: RFXBSYPBSRSQDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanatoheptane
• IUPAC Traditional name: 1-isocyanatoheptane
• Synonyms: 1-Heptyl isocyanate; Heptyl isocyanate; 1-异氰酸庚酯; 异氰酸庚酯

Database IDs

• CAS Number: 4747-81-3
• MDL Number: MFCD00144892
• Beilstein Number: 1754817
• PubChem SID: 162244337; 24864306
• PubChem CID: 138341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6149855
• LogD (pH = 7.4): 2.6149855
• Log P: 2.6149855
• Molar Refractivity: 41.0148 cm^3
• Polarizability: 15.955606 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 184°C; 75 °C/15 mmHg(lit.)
• Flash Point: 145.4 °F; 62°C(143°F); 63 °C
• Density: 0.876; 0.876 g/mL at 25 °C(lit.)
• Refractive Index: 1.4260; n20/D 1.426(lit.)

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: 10-20/21/22-36/37/38-41; 20/22-36/37/38-42
• Safety Statements: 16-26-36/37/39-45; 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H318-H332-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
• 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: 97%; 98%
• Linear Formula: CH3(CH2)6NCO

DETAILS

Sigma Aldrich - 389943

Packaging
5 g in glass bottle