1-butyl-4-isocyanatobenzene

• ChemBase ID: 27610
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C(=Nc1ccc(cc1)CCCC)=O
• Canonical SMILES: CCCCc1ccc(cc1)N=C=O
• InChI: InChI=1S/C11H13NO/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h5-8H,2-4H2,1H3
• InChIKey: LJJRXPXDTAUVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-isocyanatobenzene
• IUPAC Traditional name: 1-butyl-4-isocyanatobenzene
• Synonyms: 4-n-Butylphenyl isocyanate; 1-Butyl-4-isocyanatobenzene; 4-n-BUTYLPHENYLISOCYANATE; 4-Butylphenyl isocyanate; 4-正丁基苯基异氰酸酯; 4-丁基异氰酸苯酯

Database IDs

• CAS Number: 69342-47-8
• MDL Number: MFCD00013882
• Beilstein Number: 390859
• PubChem SID: 160990917; 24871888
• PubChem CID: 2796313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7299287
• LogD (pH = 7.4): 3.7299287
• Log P: 3.7299287
• Molar Refractivity: 53.9742 cm^3
• Polarizability: 19.92289 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107-108°C/3mm; 108 °C/3 mmHg(lit.)
• Flash Point: 108 °C; 108°C(226°F); 226.4 °F
• Density: 0.992; 0.992 g/mL at 25 °C(lit.)
• Refractive Index: 1.5165; n20/D 1.517(lit.)

Safety Information

• Storage Warning: IRRITANT; 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: 20/21/22-36/37/38; 20/22-36/37/38-42
• Safety Statements: 23-26-36; 23-26-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• 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)3C6H4NCO

DETAILS

MP Biomedicals - 05207585

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 483400

Packaging
5, 25 mL in glass bottle