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

• ChemBase ID: 147207
• Molecular Formular: C7H2Br2FNO
• Molecular Mass: 294.9032832
• Monoisotopic Mass: 292.84871591
• SMILES: c1c(cc(c(c1F)N=C=O)Br)Br
• Canonical SMILES: O=C=Nc1c(F)cc(cc1Br)Br
• InChI: InChI=1S/C7H2Br2FNO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
• InChIKey: BNYTXVLIRGCMKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 302912-27-2
• MDL Number: MFCD01863698
• PubChem SID: 24873606; 162241398
• PubChem CID: 4306510

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: 18.628971 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-47 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: Br2C6H2(F)NCO

DETAILS

Sigma Aldrich - 512060

Packaging
5 g in glass bottle