1-isocyanato-4-methoxy-2-methylbenzene

• ChemBase ID: 151578
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: Cc1cc(ccc1N=C=O)OC
• Canonical SMILES: O=C=Nc1ccc(cc1C)OC
• InChI: InChI=1S/C9H9NO2/c1-7-5-8(12-2)3-4-9(7)10-6-11/h3-5H,1-2H3
• InChIKey: XGRQPTXFVDRJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-methoxy-2-methylbenzene
• IUPAC Traditional name: 1-isocyanato-4-methoxy-2-methylbenzene
• Synonyms: 4-Methoxy-o-tolyl isocyanate; 4-Methoxy-2-methylphenyl isocyanate; 4-甲氧基-2-甲苯基异氰酸酯; 4-甲氧基-2-甲基苯基异氰酸酯

Database IDs

• CAS Number: 60385-06-0
• EC Number: 000-000-0
• MDL Number: MFCD00013852
• Beilstein Number: 7115803
• PubChem SID: 24871789; 162245731
• PubChem CID: 2734905

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2385516
• LogD (pH = 7.4): 2.2385516
• Log P: 2.2385516
• Molar Refractivity: 46.6344 cm^3
• Polarizability: 16.924603 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-76°C/1mm; 76 °C/1 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.121; 1.121 g/mL at 25 °C(lit.)
• Refractive Index: 1.5440; n20/D 1.546(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38-42; 20/22-36/37/38-42
• Safety Statements: 23-26-36; 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H317-H319-H332-H334-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; 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

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3OC6H3(CH3)NCO

DETAILS

Sigma Aldrich - 481866

Packaging
1 g in glass bottle