1,2-difluoro-3-(trifluoromethyl)benzene

• ChemBase ID: 93123
• Molecular Formular: C7H3F5
• Molecular Mass: 182.090736
• Monoisotopic Mass: 182.0154912
• SMILES: Fc1c(cccc1F)C(F)(F)F
• Canonical SMILES: Fc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C7H3F5/c8-5-3-1-2-4(6(5)9)7(10,11)12/h1-3H
• InChIKey: CBOJZWDLNLMBLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-difluoro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2-difluoro-3-(trifluoromethyl)benzene
• Synonyms: 2,3-Difluorobenzotrifluoride; 2,3-Difluorobenzotrifluoride; 1,2-Difluoro-3-(trifluoroMethyl)benzene; 2,3-二氟三氟甲苯

Database IDs

• CAS Number: 64248-59-5
• MDL Number: MFCD01631429
• PubChem SID: 162079808
• PubChem CID: 2774078

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1364982
• LogD (pH = 7.4): 3.1364982
• Log P: 3.1364982
• Molar Refractivity: 32.4645 cm^3
• Polarizability: 11.383991 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%; 97+%