1,8-dichloro-2-methyl-6-(trifluoromethyl)naphthalene

• ChemBase ID: 100127
• Molecular Formular: C12H7Cl2F3
• Molecular Mass: 279.0851896
• Monoisotopic Mass: 277.98769024
• SMILES: Clc1cc(cc2c1c(c(cc2)C)Cl)C(F)(F)F
• Canonical SMILES: Cc1ccc2c(c1Cl)c(Cl)cc(c2)C(F)(F)F
• InChI: InChI=1S/C12H7Cl2F3/c1-6-2-3-7-4-8(12(15,16)17)5-9(13)10(7)11(6)14/h2-5H,1H3
• InChIKey: IWYYQBKIAIAPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dichloro-2-methyl-6-(trifluoromethyl)naphthalene
• IUPAC Traditional name: 1,8-dichloro-2-methyl-6-(trifluoromethyl)naphthalene
• Synonyms: 1,8-Dichloro-2-methyl-6-(trifluoromethyl)naphthalene 97%

Database IDs

• MDL Number: MFCD03094484
• PubChem SID: 162086502
• PubChem CID: 2774029

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.562082
• LogD (pH = 7.4): 5.562082
• Log P: 5.562082
• Molar Refractivity: 63.1327 cm^3
• Polarizability: 24.414087 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant