1-(isocyanatomethyl)-3-methoxybenzene

• ChemBase ID: 35909
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C(=NCc1cc(OC)ccc1)=O
• Canonical SMILES: O=C=NCc1cccc(c1)OC
• InChI: InChI=1S/C9H9NO2/c1-12-9-4-2-3-8(5-9)6-10-7-11/h2-5H,6H2,1H3
• InChIKey: QWGAJMDRYUIPIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isocyanatomethyl)-3-methoxybenzene
• IUPAC Traditional name: 1-(isocyanatomethyl)-3-methoxybenzene
• Synonyms: 3-Methoxybenzyl isocyanate; 1-(Isocyanatomethyl)-3-methoxybenzene; 3-甲氧苄基异氰酸酯

Database IDs

• CAS Number: 57198-56-8
• MDL Number: MFCD03427184
• PubChem SID: 160999216; 24879185
• PubChem CID: 3644634

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: 17.021727 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 26 °C; 78.8 °F
• Density: 1.136 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5320(lit.)
• Hydrophobicity(logP): 2.233

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-36/37/38-42
• Safety Statements: 16-23-26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-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 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Linear Formula: CH3OC6H4CH2NCO

DETAILS

Sigma Aldrich - 557099

Caution
Refrigerate
Packaging
1, 5 g in glass bottle