2-isocyanato-1-methoxy-4-methylbenzene

• ChemBase ID: 110807
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: COc1ccc(C)cc1N=C=O
• Canonical SMILES: O=C=Nc1cc(C)ccc1OC
• InChI: InChI=1S/C9H9NO2/c1-7-3-4-9(12-2)8(5-7)10-6-11/h3-5H,1-2H3
• InChIKey: IDOHLSFNBKNRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-1-methoxy-4-methylbenzene
• IUPAC Traditional name: 2-isocyanato-1-methoxy-4-methylbenzene
• Synonyms: 2-Methoxy-5-methylphenyl isocyanate; 2-METHOXY-5-METHYLPHENYL ISOCYANATE; 6-Methoxy-m-tolyl isocyanate; 2-甲氧基-5-甲基苯基异氰酸酯

Database IDs

• CAS Number: 59741-04-7
• EC Number: 000-000-0
• MDL Number: MFCD00013869
• Beilstein Number: 3604599
• PubChem SID: 24871521; 162096167
• PubChem CID: 4141520

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: 16.9259 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-26 °C(lit.)
• Boiling Point: 240 °C(lit.); 240°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.112; 1.112 g/mL at 25 °C(lit.)
• Refractive Index: 1.5370; n20/D 1.537(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; 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

MP Biomedicals - 05216424

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 478547

Packaging
5 g in glass bottle