Home > Compound List > Compound details
225656-63-3 molecular structure
click picture or here to close

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

ChemBase ID: 7588
Molecular Formular: C9H8ClF3
Molecular Mass: 208.6080296
Monoisotopic Mass: 208.0266626
SMILES and InChIs

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

Cite this record

CBID:7588 http://www.chembase.cn/molecule-7588.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
225656-63-3
MDL Number
MFCD01861155
PubChem SID
160970895
PubChem CID
2775630

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775630 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9517577  LogD (pH = 7.4) 3.9517577 
Log P 3.9517577  Molar Refractivity 46.9398 cm3
Polarizability 16.94378 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Store under Argon expand Show data source
IRRITANT, MOISTURE SENSITIVE, LACHRYMATOR expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle