5-(isocyanatomethyl)-1,2,3-trimethoxybenzene

• ChemBase ID: 148453
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: COc1cc(cc(c1OC)OC)CN=C=O
• Canonical SMILES: COc1cc(CN=C=O)cc(c1OC)OC
• InChI: InChI=1S/C11H13NO4/c1-14-9-4-8(6-12-7-13)5-10(15-2)11(9)16-3/h4-5H,6H2,1-3H3
• InChIKey: CBXFFUMFHYJVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(isocyanatomethyl)-1,2,3-trimethoxybenzene
• IUPAC Traditional name: 5-(isocyanatomethyl)-1,2,3-trimethoxybenzene
• Synonyms: 3,4,5-Trimethoxybenzyl isocyanate; 3,4,5-三甲氧基苄基异氰酸酯

Database IDs

• CAS Number: 351003-01-5
• MDL Number: MFCD03427033
• PubChem SID: 24878066; 162242628
• PubChem CID: 5188691

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2088398
• LogD (pH = 7.4): 1.2088398
• Log P: 1.2088398
• Molar Refractivity: 57.3404 cm^3
• Polarizability: 22.107958 Å^3
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 22-26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H317-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (CH3O)3C6H2CH2NCO

DETAILS

Sigma Aldrich - 535036

Packaging
1 g in glass bottle