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902836-60-6 molecular structure
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4-(3-chlorophenyl)oxane-4-carbaldehyde

ChemBase ID: 297626
Molecular Formular: C12H13ClO2
Molecular Mass: 224.68342
Monoisotopic Mass: 224.06040734
SMILES and InChIs

SMILES:
c1cc(cc(c1)Cl)C1(CCOCC1)C=O
Canonical SMILES:
O=CC1(CCOCC1)c1cccc(c1)Cl
InChI:
InChI=1S/C12H13ClO2/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8-9H,4-7H2
InChIKey:
DGVXFYWXCMGXSF-UHFFFAOYSA-N

Cite this record

CBID:297626 http://www.chembase.cn/molecule-297626.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-chlorophenyl)oxane-4-carbaldehyde
IUPAC Traditional name
4-(3-chlorophenyl)oxane-4-carbaldehyde
Synonyms
4-(3-Chlorophenyl)tetrahydropyran-4-carboxaldehyde
4-3-氯苯基四氢-2H-吡喃4-甲醛
CAS Number
902836-60-6
MDL Number
MFCD08061010
PubChem SID
180683157
PubChem CID
42553293

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 42553293 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3329067  LogD (pH = 7.4) 2.3329067 
Log P 2.3329067  Molar Refractivity 59.8698 cm3
Polarizability 23.282011 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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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