1-isocyanato-2,4-dimethylbenzene

• ChemBase ID: 110331
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: Cc1ccc(N=C=O)c(C)c1
• Canonical SMILES: O=C=Nc1ccc(cc1C)C
• InChI: InChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-5H,1-2H3
• InChIKey: QUOBVYPFBJUOAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-2,4-dimethylbenzene
• IUPAC Traditional name: 1-isocyanato-2,4-dimethylbenzene
• Synonyms: 2,4-Dimethylphenyl isocyanate; 2,4-DIMETHYLPHENYL ISOCYANATE; 2,4-二甲基异氰酸苯酯; 2,4-二甲基苯基异氰酸酯

Database IDs

• CAS Number: 51163-29-2
• MDL Number: MFCD00013853
• Beilstein Number: 386756
• PubChem SID: 24871520; 162096404
• PubChem CID: 5207585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9096441
• LogD (pH = 7.4): 2.9096441
• Log P: 2.9096441
• Molar Refractivity: 45.2124 cm^3
• Polarizability: 16.161352 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-115°C/2mm; 115 °C/2 mmHg(lit.)
• Flash Point: 190.4 °F; 87°C(188°F); 88 °C
• Density: 1.041; 1.041 g/mL at 25 °C(lit.)
• Refractive Index: 1.5350; n20/D 1.534(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: 98%; 98+%
• Linear Formula: (CH3)2C6H3NCO

DETAILS

MP Biomedicals - 05214577

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 478539

Packaging
5 g in glass bottle