4-bromo-2-fluoro-1-isothiocyanatobenzene

• ChemBase ID: 137884
• Molecular Formular: C7H3BrFNS
• Molecular Mass: 232.0728232
• Monoisotopic Mass: 230.91536032
• SMILES: c1cc(c(cc1Br)F)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1F)Br
• InChI: InChI=1S/C7H3BrFNS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
• InChIKey: PWOPDCSAVIMSPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-1-isothiocyanatobenzene
• IUPAC Traditional name: 4-bromo-2-fluoro-1-isothiocyanatobenzene
• Synonyms: 4-Bromo-2-fluorophenylisothiocyanate; 4-溴-2-氟苯基异硫氰酸酯

Database IDs

• CAS Number: 81171-71-3
• MDL Number: MFCD02683533
• PubChem SID: 162232145; 24874327
• PubChem CID: 2757003

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9065254
• LogD (pH = 7.4): 3.9065256
• Log P: 3.9065256
• Molar Refractivity: 50.9601 cm^3
• Polarizability: 18.568235 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-42 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1760 8/PG 2

Product Information

• Purity: 96%
• Linear Formula: BrC6H3(F)NCS

DETAILS

Sigma Aldrich - 525391

Packaging
5 g in glass bottle