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92-45-5 molecular structure
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3-chloro-2H-chromen-2-one

ChemBase ID: 139334
Molecular Formular: C9H5ClO2
Molecular Mass: 180.5878
Monoisotopic Mass: 179.99780708
SMILES and InChIs

SMILES:
c1ccc2c(c1)cc(c(=O)o2)Cl
Canonical SMILES:
O=c1oc2ccccc2cc1Cl
InChI:
InChI=1S/C9H5ClO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H
InChIKey:
CKCOPMSBJBNBCQ-UHFFFAOYSA-N

Cite this record

CBID:139334 http://www.chembase.cn/molecule-139334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-2H-chromen-2-one
IUPAC Traditional name
3-chlorochromen-2-one
Synonyms
3-Chlorocoumarin
3-氯香豆素
CAS Number
92-45-5
MDL Number
MFCD00024073
PubChem SID
162233582
24880999
PubChem CID
96133

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 96133 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4441452  LogD (pH = 7.4) 2.4441452 
Log P 2.4441452  Molar Refractivity 46.3399 cm3
Polarizability 17.560345 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
121-125 °C(lit.) expand Show data source
121-125°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C9H5ClO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 579572 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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