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

• ChemBase ID: 97358
• Molecular Formular: C7H5BrFNO2
• Molecular Mass: 234.0225032
• Monoisotopic Mass: 232.94876863
• SMILES: BrCc1cc(c(cc1)[N+](=O)[O-])F
• Canonical SMILES: BrCc1ccc(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H5BrFNO2/c8-4-5-1-2-7(10(11)12)6(9)3-5/h1-3H,4H2
• InChIKey: ZOZJSWIXPIVMRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2-fluoro-1-nitrobenzene
• IUPAC Traditional name: 4-(bromomethyl)-2-fluoro-1-nitrobenzene
• Synonyms: 3-Fluoro-4-nitrobenzyl bromide; 4-(Bromomethyl)-2-fluoronitrobenzene; 3-Fluoro-4-nitrobenzyl bromide; 4-(bromomethyl)-2-fluoro-1-nitrobenzene; 3-氟-4-硝基溴化苄

Database IDs

• CAS Number: 131858-37-2
• MDL Number: MFCD03094237
• PubChem SID: 162083968
• PubChem CID: 2774661

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8286693
• LogD (pH = 7.4): 2.8286693
• Log P: 2.8286693
• Molar Refractivity: 45.4453 cm^3
• Polarizability: 16.788488 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48°C; 46-48°C

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H335
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%; 98%