4-bromo-2-fluoro-1-isocyanatobenzene

• ChemBase ID: 147076
• Molecular Formular: C7H3BrFNO
• Molecular Mass: 216.0072232
• Monoisotopic Mass: 214.93820394
• SMILES: c1cc(c(cc1Br)F)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1F)Br
• InChI: InChI=1S/C7H3BrFNO/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
• InChIKey: LXTYHGYKFYTBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-1-isocyanatobenzene
• IUPAC Traditional name: 4-bromo-2-fluoro-1-isocyanatobenzene
• Synonyms: 4-Bromo-2-fluorophenyl isocyanate; 异氰酸 4-溴-2-氟苯酯

Database IDs

• CAS Number: 88112-75-8
• MDL Number: MFCD00673049
• PubChem SID: 162241268; 24870784
• PubChem CID: 2733365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.794256
• LogD (pH = 7.4): 2.794256
• Log P: 2.794256
• Molar Refractivity: 42.9692 cm^3
• Polarizability: 15.42869 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56 °C/0.1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.664 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.567(lit.)

Safety Information

• 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: 26-36/37/39
• 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: 97%
• Linear Formula: BrC6H3(F)NCO

DETAILS

Sigma Aldrich - 472158

Packaging
1 g in glass bottle