2-isocyanato-1,4-dimethoxybenzene

• ChemBase ID: 35536
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=Nc1cc(ccc1OC)OC)=O
• Canonical SMILES: O=C=Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C9H9NO3/c1-12-7-3-4-9(13-2)8(5-7)10-6-11/h3-5H,1-2H3
• InChIKey: XNQBFHMCUNRKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-1,4-dimethoxybenzene
• IUPAC Traditional name: 2-isocyanato-1,4-dimethoxybenzene
• Synonyms: 2-Isocyanato-1,4-dimethoxybenzene; 2,5-Dimethoxyphenyl isocyanate; 2,5-二甲氧基苯基异氰酸酯; 异氰酸 2,5-二甲氧基苯酯

Database IDs

• CAS Number: 56309-62-7
• MDL Number: MFCD00002006
• Beilstein Number: 3267303
• PubChem SID: 24855165; 160998843
• PubChem CID: 4178425

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: 17.7084 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42°C; 40-42 °C(lit.)
• Boiling Point: 152-154 °C/26 mmHg(lit.); 152-154°C/26mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2206; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Risk Statements: 20/21/22-36/37/38-42; 20/22-36/37/38-42
• Safety Statements: 22-26-36/37-45; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302 + H312 + H332-H315-H319-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: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2206 6.1/PG 2

Product Information

• Purity: 97%; 99%
• Linear Formula: (CH3O)2C6H3NCO

DETAILS

Sigma Aldrich - 251895

Packaging
5 g in glass bottle