1-(isocyanatomethyl)-2-methoxybenzene

• ChemBase ID: 144689
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: COc1ccccc1CN=C=O
• Canonical SMILES: O=C=NCc1ccccc1OC
• InChI: InChI=1S/C9H9NO2/c1-12-9-5-3-2-4-8(9)6-10-7-11/h2-5H,6H2,1H3
• InChIKey: DTKFYMTVYBPJRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isocyanatomethyl)-2-methoxybenzene
• IUPAC Traditional name: 1-(isocyanatomethyl)-2-methoxybenzene
• Synonyms: 2-Methoxybenzyl isocyanate; 2-甲氧苄基异氰酸酯

Database IDs

• CAS Number: 93489-08-8
• MDL Number: MFCD03427182
• PubChem SID: 162238901; 24879181
• PubChem CID: 4564397

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5241823
• LogD (pH = 7.4): 1.5241823
• Log P: 1.5241823
• Molar Refractivity: 44.414 cm^3
• Polarizability: 17.02197 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 231-232 °C(lit.)
• Density: 1.060 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5285(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2206 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H4CH2NCO

DETAILS

Sigma Aldrich - 557072

Caution
Refrigerate
Packaging
1, 5 g in glass bottle