1-(isocyanatomethyl)-2,4-dimethoxybenzene

• ChemBase ID: 152950
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: COc1ccc(c(c1)OC)CN=C=O
• Canonical SMILES: O=C=NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C10H11NO3/c1-13-9-4-3-8(6-11-7-12)10(5-9)14-2/h3-5H,6H2,1-2H3
• InChIKey: HDLWLDXVEAXTMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isocyanatomethyl)-2,4-dimethoxybenzene
• IUPAC Traditional name: 1-(isocyanatomethyl)-2,4-dimethoxybenzene
• Synonyms: 1-(isocyanatomethyl)-2,4-dimethoxybenzene; 2,4-Dimethoxybenzyl isocyanate; 2,4-二甲氧苄基异氰酸酯

Database IDs

• CAS Number: 93489-13-5
• MDL Number: MFCD10566942
• PubChem SID: 162247092
• PubChem CID: 11252527

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3665111
• LogD (pH = 7.4): 1.3665111
• Log P: 1.3665111
• Molar Refractivity: 50.8772 cm^3
• Polarizability: 19.559801 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.159 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5330(lit.)
• Hydrophobicity(logP): 2.322

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36
• 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Linear Formula: (H3CO)2C6H3CH2NCO

DETAILS

Sigma Aldrich - 571784

Packaging
1 g in glass bottle