1,3-dibromo-5-fluoro-2-isocyanatobenzene

• ChemBase ID: 140698
• Molecular Formular: C7H2Br2FNO
• Molecular Mass: 294.9032832
• Monoisotopic Mass: 292.84871591
• SMILES: c1c(cc(c(c1Br)N=C=O)Br)F
• Canonical SMILES: O=C=Nc1c(Br)cc(cc1Br)F
• InChI: InChI=1S/C7H2Br2FNO/c8-5-1-4(10)2-6(9)7(5)11-3-12/h1-2H
• InChIKey: NYPBOWHIPOBXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-5-fluoro-2-isocyanatobenzene
• IUPAC Traditional name: 1,3-dibromo-5-fluoro-2-isocyanatobenzene
• Synonyms: 2,6-Dibromo-4-fluorophenyl isocyanate; 2,6-二溴-4-氟异氰酸苯酯; 2,6-二溴-4-氟苯基异氰酸酯

Database IDs

• CAS Number: 76393-18-5
• MDL Number: MFCD00037041
• Beilstein Number: 8617287
• PubChem SID: 162234939; 24871456
• PubChem CID: 4304158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5630085
• LogD (pH = 7.4): 3.5630085
• Log P: 3.5630085
• Molar Refractivity: 50.592 cm^3
• Polarizability: 18.633425 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-45°C; 43-47 °C(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 20/22-36/37/38-42
• Safety Statements: 22-26-36/37-45; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; tech. 90%
• Linear Formula: Br2C6H2(F)NCO

DETAILS

Sigma Aldrich - 478113

Packaging
2 g in glass bottle