1-ethyl-4-(2-isocyanatoethyl)benzene

• ChemBase ID: 151910
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: CCc1ccc(cc1)CCN=C=O
• Canonical SMILES: CCc1ccc(cc1)CCN=C=O
• InChI: InChI=1S/C11H13NO/c1-2-10-3-5-11(6-4-10)7-8-12-9-13/h3-6H,2,7-8H2,1H3
• InChIKey: RBYBLAVTEAMCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-(2-isocyanatoethyl)benzene
• IUPAC Traditional name: 1-ethyl-4-(2-isocyanatoethyl)benzene
• Synonyms: 4-Ethylphenethyl isocyanate; 4-乙基苯乙基异氰酸酯

Database IDs

• CAS Number: 480439-00-7
• MDL Number: MFCD03701576
• PubChem SID: 24880399; 162246056
• PubChem CID: 4575623

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.928505
• LogD (pH = 7.4): 2.928505
• Log P: 2.928505
• Molar Refractivity: 52.348 cm^3
• Polarizability: 19.871887 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 225-226 °C(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 1.008 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5150(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2206
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38-42/43-51/53
• Safety Statements: 23-26-36/37-45-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H317-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: 97%
• Linear Formula: CH3CH2C6H4CH2CH2NCO

DETAILS

Sigma Aldrich - 567876

Caution
Refrigerate
Packaging
5 g in glass bottle