2-isocyanato-1,3-dimethylbenzene

• ChemBase ID: 146360
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: Cc1cccc(c1N=C=O)C
• Canonical SMILES: O=C=Nc1c(C)cccc1C
• InChI: InChI=1S/C9H9NO/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3
• InChIKey: YQLRKXVEALTVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-1,3-dimethylbenzene
• IUPAC Traditional name: 2-isocyanato-1,3-dimethylbenzene
• Synonyms: 2,6-Dimethylphenyl isocyanate; 2,6-Dimethylphenyl isocyanate; 2,6-二甲基苯基异氰酸酯

Database IDs

• CAS Number: 28556-81-2
• MDL Number: MFCD00002012
• Beilstein Number: 742593
• PubChem SID: 162240558; 24855201
• PubChem CID: 98787

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: 16.162834 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71-72°C/3mm; 87-89 °C/12 mmHg(lit.)
• Flash Point: 188.6 °F; 86°C(186°F); 87 °C
• Density: 1.057; 1.057 g/mL at 25 °C(lit.)
• Refractive Index: 1.5356; n20/D 1.5356(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: 23-26-27-28-37/39; 23-26-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H300-H330-H315-H319-H335-H334-H227; H302 + H312 + H332-H315-H319-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
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%; 99%
• Linear Formula: (CH3)2C6H3NCO

DETAILS

Sigma Aldrich - 252336

Packaging
5, 25 g in glass bottle