2-(bromomethyl)-1-fluoro-3-nitrobenzene

• ChemBase ID: 97197
• Molecular Formular: C7H5BrFNO2
• Molecular Mass: 234.0225032
• Monoisotopic Mass: 232.94876863
• SMILES: BrCc1c(cccc1[N+](=O)[O-])F
• Canonical SMILES: BrCc1c(F)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H5BrFNO2/c8-4-5-6(9)2-1-3-7(5)10(11)12/h1-3H,4H2
• InChIKey: KKSODTKRSQTJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1-fluoro-3-nitrobenzene
• IUPAC Traditional name: 2-(bromomethyl)-1-fluoro-3-nitrobenzene
• Synonyms: 2-(bromomethyl)-1-fluoro-3-nitrobenzene; 2-(Bromomethyl)-1-fluoro-3-nitrobenzene; alpha-Bromo-2-fluoro-6-nitrotoluene; 2-Fluoro-6-nitrobenzyl bromide 98+%; 2-Bromomethyl-1-fluoro-3-nitrobenzene; 2-Fluoro-6-nitrobenzyl bromide; 2-氟-6-硝基苯甲基溴

Database IDs

• CAS Number: 1958-93-6
• EC Number: 217-801-8
• MDL Number: MFCD00042918
• Beilstein Number: 2503670
• PubChem SID: 162083809
• PubChem CID: 74779

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: 16.78809 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-54°C; 50-54°C; 53 - 55°C
• Hydrophobicity(logP): 2.73

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive
• 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: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 95+%; 98+%