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34040-64-7 molecular structure
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methyl 4-(chloromethyl)benzoate

ChemBase ID: 60213
Molecular Formular: C9H9ClO2
Molecular Mass: 184.61956
Monoisotopic Mass: 184.02910721
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)CCl)OC
Canonical SMILES:
ClCc1ccc(cc1)C(=O)OC
InChI:
InChI=1S/C9H9ClO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3
InChIKey:
SATDLKYRVXFXRE-UHFFFAOYSA-N

Cite this record

CBID:60213 http://www.chembase.cn/molecule-60213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(chloromethyl)benzoate
IUPAC Traditional name
methyl 4-(chloromethyl)benzoate
Synonyms
Methyl 4-(chloromethyl)benzoate
4-(Methoxycarbonyl)benzyl chloride
4-(Chloromethyl)benzoic acid methyl ester
Methyl 4-(chloromethyl)benzoate
4-(氯甲 基)苯甲酸甲酯
CAS Number
34040-64-7
EC Number
251-806-6
MDL Number
MFCD00511224
PubChem SID
162025954
PubChem CID
36664

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5639648  LogD (pH = 7.4) 2.5639648 
Log P 2.5639648  Molar Refractivity 47.9502 cm3
Polarizability 18.423637 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
39-40°C expand Show data source
39-40°C expand Show data source
Boiling Point
160-165°C/30mm expand Show data source
160-165°C/30mm expand Show data source
Hydrophobicity(logP)
2.673 expand Show data source
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3261 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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