1-bromo-2-fluoro-4-methyl-5-nitrobenzene

• ChemBase ID: 68678
• Molecular Formular: C7H5BrFNO2
• Molecular Mass: 234.0225032
• Monoisotopic Mass: 232.94876863
• SMILES: c1(c(cc(c(c1)F)Br)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(cc1C)F
• InChI: InChI=1S/C7H5BrFNO2/c1-4-2-6(9)5(8)3-7(4)10(11)12/h2-3H,1H3
• InChIKey: MTTNTJRJOFVWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-fluoro-4-methyl-5-nitrobenzene
• IUPAC Traditional name: 1-bromo-2-fluoro-4-methyl-5-nitrobenzene
• Synonyms: 4-Bromo-5-fluoro-2-nitrotoluene; 4-Bromo-5-fluoro-2-nitrotoluene; 4-溴-5-氟-2-硝基甲苯

Database IDs

• CAS Number: 224185-19-7
• MDL Number: MFCD04039299
• PubChem SID: 24882996; 162034408
• PubChem CID: 2779365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.338106
• LogD (pH = 7.4): 3.338106
• Log P: 3.338106
• Molar Refractivity: 45.2589 cm^3
• Polarizability: 16.816061 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-63°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: O2NC6H2(Br)(F)CH3

DETAILS

Sigma Aldrich - 638994

Packaging
1, 5 g in glass bottle