1-ethyl-3-isocyanatobenzene

• ChemBase ID: 110472
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: CCc1cc(ccc1)N=C=O
• Canonical SMILES: O=C=Nc1cccc(c1)CC
• InChI: InChI=1S/C9H9NO/c1-2-8-4-3-5-9(6-8)10-7-11/h3-6H,2H2,1H3
• InChIKey: DNFZCDLEGMEKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-isocyanatobenzene
• IUPAC Traditional name: 1-ethyl-3-isocyanatobenzene
• Synonyms: 3-Ethylphenyl isocyanate; 3-ETHYLPHENYL ISOCYANATE; 3-乙基苯基异氰酸酯; 3-乙基 苯基异氰酸酯

Database IDs

• CAS Number: 23138-58-1
• MDL Number: MFCD00013870
• Beilstein Number: 386718
• PubChem SID: 162096444; 24871458
• PubChem CID: 2769637

CALCULATED PROPERTIES

• Molar Refractivity: 44.7722 cm^3
• Polarizability: 16.237177 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8407915
• LogD (pH = 7.4): 2.8407915
• Log P: 2.8407915

PROPERTIES

Physical Property

• Boiling Point: 104 °C/40 mmHg(lit.); 106-107°C/40mm
• Flash Point: 185 °F; 85 °C; 85°C(185°F)
• Density: 1.033; 1.033 g/mL at 25 °C(lit.)
• Refractive Index: 1.5270; n20/D 1.526(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; II
• Risk Statements: 20/21/22-36/37/38; 23/25-36/37/38-42
• Safety Statements: 23-26-36/37-45; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H300-H330-H315-H319-H335-H334-H227; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P301+P310-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 2206 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: C2H5C6H4NCO

DETAILS

MP Biomedicals - 05215151

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 478121

Packaging
1, 5 g in glass bottle