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103040-42-2 molecular structure
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methyl 3-(3-chlorophenyl)propanoate

ChemBase ID: 812857
Molecular Formular: C10H11ClO2
Molecular Mass: 198.64614
Monoisotopic Mass: 198.04475727
SMILES and InChIs

SMILES:
C(=O)(CCc1cc(ccc1)Cl)OC
Canonical SMILES:
COC(=O)CCc1cccc(c1)Cl
InChI:
InChI=1S/C10H11ClO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-4,7H,5-6H2,1H3
InChIKey:
DMMDXXSAQGCQBV-UHFFFAOYSA-N

Cite this record

CBID:812857 http://www.chembase.cn/molecule-812857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(3-chlorophenyl)propanoate
IUPAC Traditional name
methyl 3-(3-chlorophenyl)propanoate
Synonyms
3-(3-CHLORO-PHENYL)-PROPIONIC ACID METHYL ESTER
CAS Number
103040-42-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33600 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33600 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) 2.8055015  LogD (pH = 7.4) 2.8055015 
Log P 2.8055015  Molar Refractivity 51.5405 cm3
Polarizability 20.332352 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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