Home > Compound List > Compound details
20050-76-4 molecular structure
click picture or here to close

7-hydroxy-4-methyl-3-phenyl-2H-chromen-2-one

ChemBase ID: 152977
Molecular Formular: C16H12O3
Molecular Mass: 252.26468
Monoisotopic Mass: 252.07864424
SMILES and InChIs

SMILES:
Cc1c2ccc(cc2oc(=O)c1c1ccccc1)O
Canonical SMILES:
Oc1ccc2c(c1)oc(=O)c(c2C)c1ccccc1
InChI:
InChI=1S/C16H12O3/c1-10-13-8-7-12(17)9-14(13)19-16(18)15(10)11-5-3-2-4-6-11/h2-9,17H,1H3
InChIKey:
DTDWZXAWHROHIO-UHFFFAOYSA-N

Cite this record

CBID:152977 http://www.chembase.cn/molecule-152977.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-hydroxy-4-methyl-3-phenyl-2H-chromen-2-one
IUPAC Traditional name
7-hydroxy-4-methyl-3-phenylchromen-2-one
Synonyms
7-hydroxy-4-methyl-3-phenyl-2H-chromen-2-one
7-Hydroxy-4-methyl-3-phenylcoumarin
7-羟基-4-甲基-3-苯基香豆素
CAS Number
20050-76-4
MDL Number
MFCD02093144
PubChem SID
162247118
24880918
PubChem CID
5356628

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5356628 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7406  H Acceptors
H Donor LogD (pH = 5.5) 3.444804 
LogD (pH = 7.4) 3.2852356  Log P 3.4472766 
Molar Refractivity 72.2636 cm3 Polarizability 27.800219 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
229-232 °C(lit.) expand Show data source
Hydrophobicity(logP)
3.92 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
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C16H12O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 578312 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle