1-fluoro-3,5-dimethyl-2-nitrobenzene

• ChemBase ID: 296526
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: Cc1cc(c(c(c1)F)[N+](=O)[O-])C
• Canonical SMILES: Cc1cc(C)c(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H8FNO2/c1-5-3-6(2)8(10(11)12)7(9)4-5/h3-4H,1-2H3
• InChIKey: XGLWCYVNZDSDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3,5-dimethyl-2-nitrobenzene
• IUPAC Traditional name: 1-fluoro-3,5-dimethyl-2-nitrobenzene
• Synonyms: 1,3-Dimethyl-5-fluoro-4-nitrobenzene; 5-Fluoro-4-nitro-m-xylene; 1-Fluoro-3,5-dimethyl-2-nitrobenzene; 1-氟-3,5-二甲基-2-硝基苯

Database IDs

• CAS Number: 315-13-9
• MDL Number: MFCD00052367
• PubChem SID: 180682057
• PubChem CID: 21875915

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0827746
• LogD (pH = 7.4): 3.0827746
• Log P: 3.0827746
• Molar Refractivity: 42.6773 cm^3
• Polarizability: 15.471712 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-57°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%