2,4-dichloro-1-(trifluoromethoxy)benzene

• ChemBase ID: 8975
• Molecular Formular: C7H3Cl2F3O
• Molecular Mass: 230.9993296
• Monoisotopic Mass: 229.95130474
• SMILES: O(C(F)(F)F)c1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OC(F)(F)F
• InChI: InChI=1S/C7H3Cl2F3O/c8-4-1-2-6(5(9)3-4)13-7(10,11)12/h1-3H
• InChIKey: JYGSLPHFBUKVNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-(trifluoromethoxy)benzene
• IUPAC Traditional name: 2,4-dichloro-1-(trifluoromethoxy)benzene
• Synonyms: 1,3-Dichloro-4-(trifluoromethoxy)benzene; 1,3-Dichloro-4-(trifluoromethoxy)benzene 97%

Database IDs

• CAS Number: 451-85-4
• MDL Number: MFCD00041538
• PubChem SID: 160972282
• PubChem CID: 2736862

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.612447
• LogD (pH = 7.4): 4.612447
• Log P: 4.612447
• Molar Refractivity: 38.7379 cm^3
• Polarizability: 16.31519 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170-172°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%