4-(bromomethyl)-2-fluoro-1-methoxybenzene

• ChemBase ID: 11948
• Molecular Formular: C8H8BrFO
• Molecular Mass: 219.0509232
• Monoisotopic Mass: 217.9742551
• SMILES: c1c(c(cc(c1)CBr)F)OC
• Canonical SMILES: BrCc1ccc(c(c1)F)OC
• InChI: InChI=1S/C8H8BrFO/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4H,5H2,1H3
• InChIKey: KLWYYWVSFYRPLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2-fluoro-1-methoxybenzene
• IUPAC Traditional name: 4-(bromomethyl)-2-fluoro-1-methoxybenzene
• Synonyms: 3-Fluoro-4-methoxybenzyl bromide; 4-(bromomethyl)-2-fluoro-1-methoxybenzene; 3-Fluoro-4-methoxybenzyl bromide; 3-Fluoro-4-methoxybenzyl bromide 98%; 3-氟-4-甲氧基苄基溴

Database IDs

• CAS Number: 331-61-3
• MDL Number: MFCD00671768
• PubChem SID: 160975255
• PubChem CID: 2774553

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7310138
• LogD (pH = 7.4): 2.7310138
• Log P: 2.7310138
• Molar Refractivity: 45.588 cm^3
• Polarizability: 17.20995 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 44-46°C; 44-46°C
• Hydrophobicity(logP): 2.926

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive; IRRITANT, LACHRYMATOR
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 95%; 98%