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

• ChemBase ID: 147475
• Molecular Formular: C7H2BrF2NO
• Molecular Mass: 233.9976864
• Monoisotopic Mass: 232.92878213
• SMILES: c1c(cc(c(c1F)N=C=O)F)Br
• Canonical SMILES: O=C=Nc1c(F)cc(cc1F)Br
• InChI: InChI=1S/C7H2BrF2NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
• InChIKey: LSGXEWZVHIBWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 302912-26-1
• MDL Number: MFCD02093650
• PubChem SID: 24873605; 162241663
• PubChem CID: 4588680

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: 15.370581 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-33 °C(lit.)
• Flash Point: 110 °C; 230 °F

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: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: BrC6H2(F)2NCO

DETAILS

Sigma Aldrich - 512052

Packaging
5 g in glass bottle