5-isocyanato-1,2,3-trimethoxybenzene

• ChemBase ID: 35897
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1(c(cc(cc1OC)N=C=O)OC)OC
• Canonical SMILES: O=C=Nc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C10H11NO4/c1-13-8-4-7(11-6-12)5-9(14-2)10(8)15-3/h4-5H,1-3H3
• InChIKey: MJJXWPHZDBIHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-1,2,3-trimethoxybenzene
• IUPAC Traditional name: 5-isocyanato-1,2,3-trimethoxybenzene
• Synonyms: 3,4,5-Trimethoxyphenyl isocyanate; 5-Isocyanato-1,2,3-trimethoxybenzene; 3,4,5-三甲氧基异氰酸苯酯; 3,4,5-三甲氧基苯基异氰酸酯

Database IDs

• CAS Number: 1016-19-9
• MDL Number: MFCD00013861
• Beilstein Number: 2736347
• PubChem SID: 24869134; 160999204
• PubChem CID: 517766

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4097877
• LogD (pH = 7.4): 1.4097877
• Log P: 1.4097877
• Molar Refractivity: 54.5196 cm^3
• Polarizability: 20.259201 Å^3
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-41°C; 42-45 °C(lit.)
• Boiling Point: 102-110°C/0.4mm
• 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: UN2811
• 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: 22-26-36/37-45; 26-36/37/39
• TSCA Listed: false; 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: P261-P280-P305 + P351 + P338; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (CH3O)3C6H2NCO

DETAILS

Sigma Aldrich - 456187

Packaging
1, 5 g in glass bottle