1-bromo-3,5-difluoro-2-isocyanatobenzene

• ChemBase ID: 147347
• Molecular Formular: C7H2BrF2NO
• Molecular Mass: 233.9976864
• Monoisotopic Mass: 232.92878213
• SMILES: c1c(cc(c(c1F)N=C=O)Br)F
• Canonical SMILES: O=C=Nc1c(F)cc(cc1Br)F
• InChI: InChI=1S/C7H2BrF2NO/c8-5-1-4(9)2-6(10)7(5)11-3-12/h1-2H
• InChIKey: NPRYGRLJCFTSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,5-difluoro-2-isocyanatobenzene
• IUPAC Traditional name: 1-bromo-3,5-difluoro-2-isocyanatobenzene
• Synonyms: 2-Bromo-4,6-difluorophenyl isocyanate; 异氰酸 2-溴-4,6-二氟苯酯

Database IDs

• CAS Number: 190774-48-2
• MDL Number: MFCD00053836
• PubChem SID: 162241537; 24870783
• PubChem CID: 2733364

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.936958
• LogD (pH = 7.4): 2.936958
• Log P: 2.936958
• Molar Refractivity: 43.1856 cm^3
• Polarizability: 15.375074 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 38 °C/0.2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.756 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.542(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
• 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: BrC6H2(F)2NCO

DETAILS

Sigma Aldrich - 472131

Packaging
1, 5 g in glass bottle