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99585-14-5 molecular structure
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methyl 2-chloro-6-methylbenzoate

ChemBase ID: 797700
Molecular Formular: C9H9ClO2
Molecular Mass: 184.61956
Monoisotopic Mass: 184.02910721
SMILES and InChIs

SMILES:
c1(C(=O)OC)c(cccc1C)Cl
Canonical SMILES:
COC(=O)c1c(C)cccc1Cl
InChI:
InChI=1S/C9H9ClO2/c1-6-4-3-5-7(10)8(6)9(11)12-2/h3-5H,1-2H3
InChIKey:
RYUYMMGUQYRLQX-UHFFFAOYSA-N

Cite this record

CBID:797700 http://www.chembase.cn/molecule-797700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-chloro-6-methylbenzoate
IUPAC Traditional name
methyl 2-chloro-6-methylbenzoate
Synonyms
2-Chloro-6-methyl-benzoic acid methyl ester
CAS Number
99585-14-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9622 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9622 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.094189  LogD (pH = 7.4) 3.094189 
Log P 3.094189  Molar Refractivity 47.9293 cm3
Polarizability 18.41984 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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