1-ethyl-2-isocyanato-3-methylbenzene

• ChemBase ID: 74066
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N(=C=O)c1c(cccc1C)CC
• Canonical SMILES: O=C=Nc1c(C)cccc1CC
• InChI: InChI=1S/C10H11NO/c1-3-9-6-4-5-8(2)10(9)11-7-12/h4-6H,3H2,1-2H3
• InChIKey: YMAVXDRFOILNKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-isocyanato-3-methylbenzene
• IUPAC Traditional name: 1-ethyl-2-isocyanato-3-methylbenzene
• Synonyms: 2-Ethyl-6-methylphenyl isocyanate; 2-Ethyl-6-methylphenyl isocyanate; 异氰酸 2-乙基-6-甲基苯酯

Database IDs

• CAS Number: 75746-71-3
• MDL Number: MFCD00013855
• PubChem SID: 24871576; 162038985
• PubChem CID: 2736448

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3542128
• LogD (pH = 7.4): 3.354213
• Log P: 3.354213
• Molar Refractivity: 49.8134 cm^3
• Polarizability: 18.004446 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-84°C/5mm; 84-85 °C/5 mmHg(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.034 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.532(lit.)

Safety Information

• Storage Warning: Toxic/Corrosive/Lachrymatory/Moisture Sensitive
• 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
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• 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: 98%
• Linear Formula: C2H5C6H3(CH3)NCO

DETAILS

Sigma Aldrich - 478792

Packaging
1, 5 g in glass bottle