4-(isocyanatomethyl)-1,2-dimethoxybenzene

• ChemBase ID: 152949
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: COc1ccc(cc1OC)CN=C=O
• Canonical SMILES: O=C=NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C10H11NO3/c1-13-9-4-3-8(6-11-7-12)5-10(9)14-2/h3-5H,6H2,1-2H3
• InChIKey: DHMDAJLTEKDQBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(isocyanatomethyl)-1,2-dimethoxybenzene
• IUPAC Traditional name: 4-(isocyanatomethyl)-1,2-dimethoxybenzene
• Synonyms: 3,4-Dimethoxybenzyl isocyanate; 3,4-二甲氧苄基异氰酸酯

Database IDs

• CAS Number: 87665-57-4
• MDL Number: MFCD09901274
• PubChem SID: 162247091
• PubChem CID: 24271371

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: 19.561022 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.184 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5470(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36-45
• 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
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H11NO3

DETAILS

Sigma Aldrich - 571792

Packaging
1 g in glass bottle