1,3-dichloro-5-fluorobenzene

• ChemBase ID: 9135
• Molecular Formular: C6H3Cl2F
• Molecular Mass: 164.9924232
• Monoisotopic Mass: 163.95958368
• SMILES: c1(Cl)cc(cc(c1)F)Cl
• Canonical SMILES: Fc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C6H3Cl2F/c7-4-1-5(8)3-6(9)2-4/h1-3H
• InChIKey: BLWGKIXZAUOECS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-5-fluorobenzene
• IUPAC Traditional name: 1,3-dichloro-5-fluorobenzene
• Synonyms: 3,5-Dichlorofluorobenzene; 3,5-Dichlorofluorobenzene 99%; 1,3-Dichloro-5-fluorobenzene

Database IDs

• CAS Number: 1435-46-7
• MDL Number: MFCD00060652
• PubChem SID: 160972442
• PubChem CID: 137002

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: 13.86686 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68°C/22mm

Safety Information

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

Product Information

• Purity: 98%