1-isocyanato-3,5-dimethoxybenzene

• ChemBase ID: 74031
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: O(c1cc(cc(c1)N=C=O)OC)C
• Canonical SMILES: COc1cc(N=C=O)cc(c1)OC
• InChI: InChI=1S/C9H9NO3/c1-12-8-3-7(10-6-11)4-9(5-8)13-2/h3-5H,1-2H3
• InChIKey: LEKQOUWMYSIQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-3,5-dimethoxybenzene
• IUPAC Traditional name: 1-isocyanato-3,5-dimethoxybenzene
• Synonyms: 1,3-Dimethoxy-5-isocyanatobenzene; 3,5-Dimethoxyphenyl isocyanate; 1-isocyanato-3,5-dimethoxybenzene; 3,5-Dimethoxyphenyl isocyanate; 异氰酸 3,5-二甲氧基苯酯

Database IDs

• CAS Number: 54132-76-2
• MDL Number: MFCD00013862
• PubChem SID: 162038950; 24871465
• PubChem CID: 2736200

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5674589
• LogD (pH = 7.4): 1.5674589
• Log P: 1.5674589
• Molar Refractivity: 48.0564 cm^3
• Polarizability: 17.70717 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-36 °C(lit.); 33-36°C
• Flash Point: 113 °C; 113°C; 235.4 °F
• Partition Coefficient: 1.19

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 98%
• Linear Formula: (CH3O)2C6H3NCO

DETAILS

Sigma Aldrich - 478164

Packaging
2 g in glass bottle