1,2-dichloro-3-fluorobenzene

• ChemBase ID: 9136
• Molecular Formular: C6H3Cl2F
• Molecular Mass: 164.9924232
• Monoisotopic Mass: 163.95958368
• SMILES: c1cc(c(c(c1)F)Cl)Cl
• Canonical SMILES: Clc1c(F)cccc1Cl
• InChI: InChI=1S/C6H3Cl2F/c7-4-2-1-3-5(9)6(4)8/h1-3H
• InChIKey: NPXCSDPOOVOVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-3-fluorobenzene
• IUPAC Traditional name: 1,2-dichloro-3-fluorobenzene
• Synonyms: 2,3-Dichlorofluorobenzene 99%; 2,3-Dichlorofluorobenzene; 1,2-Dichloro-3-fluorobenzene; 2,3-Dichlorofluorobenzene 96%

Database IDs

• CAS Number: 36556-50-0
• MDL Number: MFCD00060647
• PubChem SID: 160972443
• PubChem CID: 119011

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.324037
• LogD (pH = 7.4): 3.324037
• Log P: 3.324037
• Molar Refractivity: 35.884 cm^3
• Polarizability: 13.912021 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80°C/22mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 99%