4-bromo-2-ethyl-1-isocyanatobenzene

• ChemBase ID: 151723
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: CCc1cc(ccc1N=C=O)Br
• Canonical SMILES: O=C=Nc1ccc(cc1CC)Br
• InChI: InChI=1S/C9H8BrNO/c1-2-7-5-8(10)3-4-9(7)11-6-12/h3-5H,2H2,1H3
• InChIKey: FLIAQDYICDWTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-ethyl-1-isocyanatobenzene
• IUPAC Traditional name: 4-bromo-2-ethyl-1-isocyanatobenzene
• Synonyms: 4-Bromo-2-ethylphenyl isocyanate; 异氰酸 4-溴-2-乙基苯酯

Database IDs

• CAS Number: 480439-24-5
• MDL Number: MFCD04039896
• PubChem SID: 24880470; 162245873
• PubChem CID: 4426496

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.609544
• LogD (pH = 7.4): 3.609544
• Log P: 3.609544
• Molar Refractivity: 52.395 cm^3
• Polarizability: 19.07965 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 253-254 °C(lit.)
• Flash Point: 138.2 °F; 59 °C
• Density: 1.449 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5760(lit.)

Safety Information

• 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
• Safety Statements: 26-36
• 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

Product Information

• Purity: 95%
• Linear Formula: CH3CH2C6H3(Br)NCO

DETAILS

Sigma Aldrich - 569097

Packaging
1, 5 g in glass bottle