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14815-87-3 molecular structure
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methyl 4-(trichloromethyl)benzoate

ChemBase ID: 180101
Molecular Formular: C9H7Cl3O2
Molecular Mass: 253.50968
Monoisotopic Mass: 251.9511625
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)C(Cl)(Cl)Cl)OC
Canonical SMILES:
COC(=O)c1ccc(cc1)C(Cl)(Cl)Cl
InChI:
InChI=1S/C9H7Cl3O2/c1-14-8(13)6-2-4-7(5-3-6)9(10,11)12/h2-5H,1H3
InChIKey:
PWFPDRYHJFGZDV-UHFFFAOYSA-N

Cite this record

CBID:180101 http://www.chembase.cn/molecule-180101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(trichloromethyl)benzoate
IUPAC Traditional name
methyl 4-(trichloromethyl)benzoate
Synonyms
Methyl 4-(trichloromethyl)benzoate
CAS Number
14815-87-3
PubChem SID
164236011
PubChem CID
84661

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Chemik CHB85518 external link Add to cart
PubChem 84661 external link
Data Source Data ID Price
Chemik
CHB85518 external link Add to cart Please log in.
Data Source Data ID
PubChem 84661 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.474631  LogD (pH = 7.4) 3.474631 
Log P 3.474631  Molar Refractivity 58.5614 cm3
Polarizability 22.244005 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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