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1214386-97-6 molecular structure
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ethyl 3-bromo-4-(trifluoromethyl)benzoate

ChemBase ID: 292438
Molecular Formular: C10H8BrF3O2
Molecular Mass: 297.0685296
Monoisotopic Mass: 295.96597616
SMILES and InChIs

SMILES:
CCOC(=O)c1cc(Br)c(cc1)C(F)(F)F
Canonical SMILES:
CCOC(=O)c1ccc(c(c1)Br)C(F)(F)F
InChI:
InChI=1S/C10H8BrF3O2/c1-2-16-9(15)6-3-4-7(8(11)5-6)10(12,13)14/h3-5H,2H2,1H3
InChIKey:
WFSHWYNATMAQHP-UHFFFAOYSA-N

Cite this record

CBID:292438 http://www.chembase.cn/molecule-292438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-bromo-4-(trifluoromethyl)benzoate
IUPAC Traditional name
ethyl 3-bromo-4-(trifluoromethyl)benzoate
Synonyms
Ethyl 3-bromo-4-(trifluoromethyl)benzoate
CAS Number
1214386-97-6
PubChem SID
180677969
PubChem CID
46311284

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241263 Please log in.
Data Source Data ID
PubChem 46311284 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9801319  LogD (pH = 7.4) 3.9801319 
Log P 3.9801319  Molar Refractivity 56.4284 cm3
Polarizability 20.95271 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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