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93439-37-3 molecular structure
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2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one

ChemBase ID: 83367
Molecular Formular: C10H9ClO3
Molecular Mass: 212.62966
Monoisotopic Mass: 212.02402183
SMILES and InChIs

SMILES:
O1c2c(ccc(c2)C(=O)CCl)OCC1
Canonical SMILES:
ClCC(=O)c1ccc2c(c1)OCCO2
InChI:
InChI=1S/C10H9ClO3/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9/h1-2,5H,3-4,6H2
InChIKey:
ILEYSCVQRULQKW-UHFFFAOYSA-N

Cite this record

CBID:83367 http://www.chembase.cn/molecule-83367.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
IUPAC Traditional name
2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
Synonyms
2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
6-Chloroacetyl-1,4-benzodioxane
2-chloro-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethanone
6-氯乙酰基-1,4-苯并二噁烷
CAS Number
93439-37-3
MDL Number
MFCD00099407
PubChem SID
24877897
162070485
PubChem CID
2780178

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2780178 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.408383  H Acceptors
H Donor LogD (pH = 5.5) 1.5813696 
LogD (pH = 7.4) 1.5813696  Log P 1.5813696 
Molar Refractivity 52.1714 cm3 Polarizability 20.25507 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
137-140 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C10H9ClO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 532584 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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