1,3-diethyl-2-isocyanatobenzene

• ChemBase ID: 107280
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: CCc1cccc(CC)c1N=C=O
• Canonical SMILES: CCc1cccc(c1N=C=O)CC
• InChI: InChI=1S/C11H13NO/c1-3-9-6-5-7-10(4-2)11(9)12-8-13/h5-7H,3-4H2,1-2H3
• InChIKey: AUSRFKVPUCQCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl-2-isocyanatobenzene
• IUPAC Traditional name: 1,3-diethyl-2-isocyanatobenzene
• Synonyms: 2,6-DIETHYLPHENYL ISOCYANATE; 2,6-Diethylphenyl isocyanate; 2,6-二乙基苯基异氰酸酯; 2,6-二乙基异氰酸苯酯

Database IDs

• CAS Number: 20458-99-5
• MDL Number: MFCD00019912
• Beilstein Number: 2641462
• PubChem SID: 162094526; 24871528
• PubChem CID: 5153183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7987816
• LogD (pH = 7.4): 3.7987816
• Log P: 3.7987816
• Molar Refractivity: 54.4144 cm^3
• Polarizability: 19.846842 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-115°C/1mm; 115 °C/1 mmHg(lit.)
• Flash Point: 104 °C; 104°C(219°F); 219.2 °F
• Density: 1.014; 1.014 g/mL at 25 °C(lit.)
• Refractive Index: 1.5260; n20/D 1.528(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; III
• Risk Statements: 20/21/22-36/37/38; 23/25-36/37/38-42
• Safety Statements: 23-26-36/37/39-45; 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H300-H330-H315-H319-H335-H334; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P260-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

Pharmacology Properties

• Gene Information: human ... GABRA1(2554)

Product Information

• Purity: 98%; 98+%
• Linear Formula: (C2H5)2C6H3NCO

DETAILS

MP Biomedicals - 05203184

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 478601

Packaging
1, 5 g in glass bottle