1-isocyanatopentane

• ChemBase ID: 149903
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: CCCCCN=C=O
• Canonical SMILES: CCCCCN=C=O
• InChI: InChI=1S/C6H11NO/c1-2-3-4-5-7-6-8/h2-5H2,1H3
• InChIKey: VRVUKQWNRPNACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanatopentane
• IUPAC Traditional name: 1-isocyanatopentane
• Synonyms: n-Amyl isocyanate; 1-Pentyl isocyanate; Pentyl isocyanate; 1-异氰酸戊酯; 异氰酸戊酯

Database IDs

• CAS Number: 3954-13-0
• EC Number: 000-000-0
• MDL Number: MFCD00144846
• Beilstein Number: 1746688
• PubChem SID: 162244065; 24864307
• PubChem CID: 206036

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7258482
• LogD (pH = 7.4): 1.7258482
• Log P: 1.7258482
• Molar Refractivity: 31.8128 cm^3
• Polarizability: 12.27755 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 136-137 °C(lit.); 136-137°C
• Flash Point: 32 °C; 32°C(89°F); 89.6 °F
• Density: 0.878; 0.878 g/mL at 25 °C(lit.)
• Refractive Index: 1.4140; n20/D 1.414(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 3080; UN3080
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 10-20/21/22-36/37/38-41; 10-22-23-36/37/38-42
• Safety Statements: 16-26-36/37/39-45; 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H315-H318-H332-H335; H301-H330-H315-H319-H335-H334-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-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 3080 6.1/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3(CH2)4NCO

DETAILS

Sigma Aldrich - 389951

Packaging
1, 5 g in glass bottle