1-chloro-2,3-difluorobenzene

• ChemBase ID: 97414
• Molecular Formular: C6H3ClF2
• Molecular Mass: 148.5378264
• Monoisotopic Mass: 147.98913422
• SMILES: Clc1c(c(ccc1)F)F
• Canonical SMILES: Fc1c(F)cccc1Cl
• InChI: InChI=1S/C6H3ClF2/c7-4-2-1-3-5(8)6(4)9/h1-3H
• InChIKey: ZBNCSBMIRFHJEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36556-47-5
• MDL Number: MFCD04112584
• PubChem SID: 162084021
• PubChem CID: 2782762

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: 11.748963 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.071

Safety Information

• Storage Warning: Flammable

Product Information

• Purity: 95%; 95+%