2-(chloromethyl)-1-methyl-4-(trifluoromethyl)benzene

• ChemBase ID: 7588
• Molecular Formular: C9H8ClF3
• Molecular Mass: 208.6080296
• Monoisotopic Mass: 208.0266626
• SMILES: c1(ccc(c(c1)CCl)C)C(F)(F)F
• Canonical SMILES: ClCc1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C9H8ClF3/c1-6-2-3-8(9(11,12)13)4-7(6)5-10/h2-4H,5H2,1H3
• InChIKey: ZUZJZUFMXLLABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-methyl-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-(chloromethyl)-1-methyl-4-(trifluoromethyl)benzene
• Synonyms: 3-(Chloromethyl)-4-methylbenzotrifluoride; 2-(Chloromethyl)-4-(trifluoromethyl)toluene; 2-Methyl-5-(trifluoromethyl)benzyl chloride

Database IDs

• CAS Number: 225656-63-3
• MDL Number: MFCD01861155
• PubChem SID: 160970895
• PubChem CID: 2775630

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9517577
• LogD (pH = 7.4): 3.9517577
• Log P: 3.9517577
• Molar Refractivity: 46.9398 cm^3
• Polarizability: 16.94378 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Store under Argon; IRRITANT, MOISTURE SENSITIVE, LACHRYMATOR
• TSCA Listed: false

Product Information

• Purity: 97%