1-ethyl-2-isocyanatobenzene

• ChemBase ID: 100981
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C(=Nc1c(CC)cccc1)=O
• Canonical SMILES: O=C=Nc1ccccc1CC
• InChI: InChI=1S/C9H9NO/c1-2-8-5-3-4-6-9(8)10-7-11/h3-6H,2H2,1H3
• InChIKey: ZVFNUQWYLXXSJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-isocyanatobenzene
• IUPAC Traditional name: 1-ethyl-2-isocyanatobenzene
• Synonyms: 2-ethylphenyl isocyanate; 2-Ethylphenyl isocyanate; 2-乙基苯基异氰酸酯; 2-乙基苯基 异氰酸酯

Database IDs

• CAS Number: 40411-25-4
• EC Number: 000-000-0
• MDL Number: MFCD00002013
• Beilstein Number: 3538910
• PubChem SID: 162086808; 24855167
• PubChem CID: 583486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8407915
• LogD (pH = 7.4): 2.8407915
• Log P: 2.8407915
• Molar Refractivity: 44.7722 cm^3
• Polarizability: 16.23832 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56°C/3mm
• Flash Point: 174.2 °F; 78°C(172°F); 79 °C
• Density: 1.043; 1.043 g/mL at 25 °C(lit.)
• Refractive Index: 1.5280; n20/D 1.5278(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: 23-26-28-37/39; 23-26-36/37-45
• 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%; 99%
• Linear Formula: C2H5C6H4NCO

DETAILS

Sigma Aldrich - 251909

包装
5, 25 g in glass bottle