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63944-31-0 molecular structure
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6-chloro-2,4-dihydro-1,3-benzodioxine-8-carbaldehyde

ChemBase ID: 113146
Molecular Formular: C9H7ClO3
Molecular Mass: 198.60308
Monoisotopic Mass: 198.00837176
SMILES and InChIs

SMILES:
c1(c2c(cc(c1)Cl)COCO2)C=O
Canonical SMILES:
O=Cc1cc(Cl)cc2c1OCOC2
InChI:
InChI=1S/C9H7ClO3/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-3H,4-5H2
InChIKey:
PEASTDAKRGECGR-UHFFFAOYSA-N

Cite this record

CBID:113146 http://www.chembase.cn/molecule-113146.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2,4-dihydro-1,3-benzodioxine-8-carbaldehyde
IUPAC Traditional name
6-chloro-2,4-dihydro-1,3-benzodioxine-8-carbaldehyde
Synonyms
6-Chloro-4H-1,3-benzodioxine-8-carbaldehyde
6-chloro-4H-benzo[d][1,3]dioxine-8-carbaldehyde
CAS Number
63944-31-0
MDL Number
MFCD00805987
PubChem SID
162098321
PubChem CID
3973413

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3973413 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9464743  LogD (pH = 7.4) 1.9464743 
Log P 1.9464743  Molar Refractivity 48.3176 cm3
Polarizability 18.481113 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.299 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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