Home > Compound List > Compound details
2003-14-7 molecular structure
click picture or here to close

2-[3-(trifluoromethyl)phenyl]acetyl chloride

ChemBase ID: 100632
Molecular Formular: C9H6ClF3O
Molecular Mass: 222.5915496
Monoisotopic Mass: 222.00592715
SMILES and InChIs

SMILES:
O=C(Cc1cc(ccc1)C(F)(F)F)Cl
Canonical SMILES:
ClC(=O)Cc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C9H6ClF3O/c10-8(14)5-6-2-1-3-7(4-6)9(11,12)13/h1-4H,5H2
InChIKey:
FEVJJJQOPGZSIG-UHFFFAOYSA-N

Cite this record

CBID:100632 http://www.chembase.cn/molecule-100632.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(trifluoromethyl)phenyl]acetyl chloride
IUPAC Traditional name
2-[3-(trifluoromethyl)phenyl]acetyl chloride
Synonyms
3-(2-Chloro-2-oxoethyl)benzotrifluoride
3-(Trifluoromethyl)phenylacetyl chloride
CAS Number
2003-14-7
MDL Number
MFCD08458137
PubChem SID
162086573
PubChem CID
12751636

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC9313 external link Add to cart Please log in.
Data Source Data ID
PubChem 12751636 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.773277  H Acceptors
H Donor LogD (pH = 5.5) 3.0221722 
LogD (pH = 7.4) 3.0221722  Log P 3.0221722 
Molar Refractivity 47.1978 cm3 Polarizability 17.24726 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
94-96°C/15mm expand Show data source
Storage Warning
Corrosive/Keep Cold 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