2-chloro-1,3-difluorobenzene

• ChemBase ID: 97930
• Molecular Formular: C6H3ClF2
• Molecular Mass: 148.5378264
• Monoisotopic Mass: 147.98913422
• SMILES: Clc1c(cccc1F)F
• Canonical SMILES: Fc1cccc(c1Cl)F
• InChI: InChI=1S/C6H3ClF2/c7-6-4(8)2-1-3-5(6)9/h1-3H
• InChIKey: OTZQYBFTOANOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-difluorobenzene
• IUPAC Traditional name: 2-chloro-1,3-difluorobenzene
• Synonyms: 2,6-Difluorochlorobenzene; 2-Chloro-1,3-difluorobenzene; 2,6-Difluorochlorobenzene 98%

Database IDs

• CAS Number: 38361-37-4
• MDL Number: MFCD00142604
• PubChem SID: 162084414
• PubChem CID: 142257

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8626943
• LogD (pH = 7.4): 2.8626943
• Log P: 2.8626943
• Molar Refractivity: 31.2956 cm^3
• Polarizability: 11.771142 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-128°C
• Flash Point: 34°C
• Density: 1.352

Safety Information

• Storage Warning: Flammable