4-bromo-2-fluoro-1-propoxybenzene

• ChemBase ID: 99538
• Molecular Formular: C9H10BrFO
• Molecular Mass: 233.0775032
• Monoisotopic Mass: 231.98990516
• SMILES: O(c1c(cc(cc1)Br)F)CCC
• Canonical SMILES: CCCOc1ccc(cc1F)Br
• InChI: InChI=1S/C9H10BrFO/c1-2-5-12-9-4-3-7(10)6-8(9)11/h3-4,6H,2,5H2,1H3
• InChIKey: MHEJXUAOBZGJKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-1-propoxybenzene
• IUPAC Traditional name: 4-bromo-2-fluoro-1-propoxybenzene
• Synonyms: 4-Bromo-2-fluoro-1-propoxybenzene; 4-Bromo-2-fluoro-1-(n-propoxy)benzene; 4-溴-2-氟-1-正丙氧基苯

Database IDs

• CAS Number: 127326-77-6
• MDL Number: MFCD09749657
• PubChem SID: 162085801
• PubChem CID: 14618247

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6063595
• LogD (pH = 7.4): 3.6063595
• Log P: 3.6063595
• Molar Refractivity: 49.633 cm^3
• Polarizability: 19.098007 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5230

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 99%