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64481-12-5 molecular structure
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6-chloro-7-methyl-4-oxo-4H-chromene-3-carbaldehyde

ChemBase ID: 75455
Molecular Formular: C11H7ClO3
Molecular Mass: 222.62448
Monoisotopic Mass: 222.00837176
SMILES and InChIs

SMILES:
o1cc(C=O)c(=O)c2c1cc(c(c2)Cl)C
Canonical SMILES:
O=Cc1coc2c(c1=O)cc(c(c2)C)Cl
InChI:
InChI=1S/C11H7ClO3/c1-6-2-10-8(3-9(6)12)11(14)7(4-13)5-15-10/h2-5H,1H3
InChIKey:
NULJNFUEBPQUNB-UHFFFAOYSA-N

Cite this record

CBID:75455 http://www.chembase.cn/molecule-75455.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-7-methyl-4-oxo-4H-chromene-3-carbaldehyde
IUPAC Traditional name
6-chloro-7-methyl-4-oxochromene-3-carbaldehyde
Synonyms
6-Chloro-3-formyl-7-methylchromone
6-Chloro-7-methyl-4-oxo-4H-1-benzopyran-3-carboxaldehyde
6-Chloro-3-formyl-7-methylchromone
6-氯-7-甲基-4-氧-4H-1-苯并吡喃-3-甲醛
6-氯-3-甲酰基-7-甲基色酮
CAS Number
64481-12-5
MDL Number
MFCD00191919
PubChem SID
24865058
162040373
PubChem CID
606638

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 606638 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2155735  LogD (pH = 7.4) 2.2155735 
Log P 2.2155735  Molar Refractivity 56.283 cm3
Polarizability 21.204876 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
183-185 °C(lit.) expand Show data source
183-185°C expand Show data source
Storage Warning
Irritant 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
Gene Information
human ... PTPN1(5770) expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C11H7ClO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 402184 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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