1-isocyanato-4-methylbenzene

• ChemBase ID: 111393
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: Cc1ccc(cc1)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)C
• InChI: InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
• InChIKey: MGYGFNQQGAQEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-methylbenzene
• IUPAC Traditional name: TMI; p-tolyl isocyanate
• Synonyms: p-TOLYL ISOCYANATE; 4-Methylphenyl isocyanate; p-Tolyl isocyanate; 4-甲基苯基异氰酸酯; 对甲苯异氰酸酯

Database IDs

• CAS Number: 622-58-2
• EC Number: 210-743-4
• MDL Number: MFCD00002029
• Beilstein Number: 471494
• PubChem SID: 162096728; 24889306; 24848599
• PubChem CID: 69325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3962228
• LogD (pH = 7.4): 2.3962228
• Log P: 2.3962228
• Molar Refractivity: 40.1712 cm^3
• Polarizability: 14.395806 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-72 °C/10 mmHg(lit.); 70-72°C/10mm
• Flash Point: 150.8 °F; 66 °C; 66°C(150°F)
• Density: 1.056 g/ml; 1.056 g/mL at 25 °C(lit.); 1.059
• Refractive Index: 1.5320; n20/D 1.531; n20/D 1.531(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: DA3681666
• European Hazard Symbols: Toxic (T); Irritant (Xi); Harmful (Xn)
• UN Number: UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 20/21/22-36/37/38-42; 22-23-36/37/38-42; R:36
• Safety Statements: 23-26-36/37/39-45; 23-26-45; S:26
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H330-H315-H319-H335-H334-H227; H302 + H312 + H332-H315-H319-H334-H335
• GHS Precautionary statements: P210-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: CH3C6H4NCO

DETAILS

MP Biomedicals - 05218999

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 143634

Packaging
5, 25, 100 g in glass bottle