Home > Compound List > Compound details
885271-36-3 molecular structure
click picture or here to close

ethyl 6-chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylate

ChemBase ID: 812970
Molecular Formular: C12H13ClO3
Molecular Mass: 240.68282
Monoisotopic Mass: 240.05532196
SMILES and InChIs

SMILES:
C1(COc2ccc(cc2C1)Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1Cc2cc(Cl)ccc2OC1
InChI:
InChI=1S/C12H13ClO3/c1-2-15-12(14)9-5-8-6-10(13)3-4-11(8)16-7-9/h3-4,6,9H,2,5,7H2,1H3
InChIKey:
JVNIZDSHIPLLAH-UHFFFAOYSA-N

Cite this record

CBID:812970 http://www.chembase.cn/molecule-812970.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylate
IUPAC Traditional name
ethyl 6-chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylate
Synonyms
6-CHLORO-CHROMAN-3-CARBOXYLIC ACID ETHYL ESTER
CAS Number
885271-36-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33777 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33777 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) 2.7854304  LogD (pH = 7.4) 2.7854304 
Log P 2.7854304  Molar Refractivity 60.8402 cm3
Polarizability 23.983603 Å3 Polar Surface Area 35.53 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle