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

• ChemBase ID: 296410
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: Cc1cc(cc(c1[N+](=O)[O-])C)F
• Canonical SMILES: Cc1cc(F)cc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C8H8FNO2/c1-5-3-7(9)4-6(2)8(5)10(11)12/h3-4H,1-2H3
• InChIKey: KDPQDERPJHLWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 315-12-8
• MDL Number: MFCD03413407
• PubChem SID: 180681941
• PubChem CID: 12651353

CALCULATED PROPERTIES

• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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: 15.472224 Å^3

PROPERTIES

Physical Property

• Melting Point: 52-56°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%