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1201-90-7 molecular structure
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ethyl 4-(chloromethyl)benzoate

ChemBase ID: 59429
Molecular Formular: C10H11ClO2
Molecular Mass: 198.64614
Monoisotopic Mass: 198.04475727
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)CCl)OCC
Canonical SMILES:
CCOC(=O)c1ccc(cc1)CCl
InChI:
InChI=1S/C10H11ClO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7H2,1H3
InChIKey:
JTTXRFNOFFGPFI-UHFFFAOYSA-N

Cite this record

CBID:59429 http://www.chembase.cn/molecule-59429.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(chloromethyl)benzoate
IUPAC Traditional name
ethyl 4-(chloromethyl)benzoate
Synonyms
Ethyl 4-(chloromethyl)benzoate
CAS Number
1201-90-7
MDL Number
MFCD04337336
PubChem SID
162064192
PubChem CID
276519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
064618 external link Add to cart Please log in.
Data Source Data ID
PubChem 276519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9207728  LogD (pH = 7.4) 2.9207728 
Log P 2.9207728  Molar Refractivity 52.6988 cm3
Polarizability 20.257357 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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