2-bromo-4-fluoro-1-isothiocyanatobenzene

• ChemBase ID: 6913
• Molecular Formular: C7H3BrFNS
• Molecular Mass: 232.0728232
• Monoisotopic Mass: 230.91536032
• SMILES: c1(cc(ccc1N=C=S)F)Br
• Canonical SMILES: S=C=Nc1ccc(cc1Br)F
• InChI: InChI=1S/C7H3BrFNS/c8-6-3-5(9)1-2-7(6)10-4-11/h1-3H
• InChIKey: SSLVXFSUADEZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-1-isothiocyanatobenzene
• IUPAC Traditional name: 2-bromo-4-fluoro-1-isothiocyanatobenzene
• Synonyms: 2-Bromo-4-fluorophenyl isothiocyanate; 2-Bromo-4-fluorophenyl isothiocyanate; 2-溴-4-氟苯基 硫异氰酸酯

Database IDs

• CAS Number: 175205-35-3
• MDL Number: MFCD00673194
• PubChem SID: 160970220
• PubChem CID: 2736332

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9065251
• LogD (pH = 7.4): 3.9065256
• Log P: 3.9065256
• Molar Refractivity: 50.9601 cm^3
• Polarizability: 18.57309 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Moisture Sensitive; MOISTURE SENSITIVE, TOXIC, CORROSIVE
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%; tech