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4250-77-5 molecular structure
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6-hydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 131671
Molecular Formular: C15H12O3
Molecular Mass: 240.25398
Monoisotopic Mass: 240.07864424
SMILES and InChIs

SMILES:
c1ccc(cc1)C1CC(=O)c2cc(ccc2O1)O
Canonical SMILES:
Oc1ccc2c(c1)C(=O)CC(O2)c1ccccc1
InChI:
InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2
InChIKey:
XYHWPQUEOOBIOW-UHFFFAOYSA-N

Cite this record

CBID:131671 http://www.chembase.cn/molecule-131671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
6-hydroxyflavanone
Synonyms
6-Hydroxyflavanone
6-羟基黄烷酮
CAS Number
4250-77-5
EC Number
000-000-0
MDL Number
MFCD00017485
Beilstein Number
87354
PubChem SID
162225948
24866277
PubChem CID
2734580

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.364258  H Acceptors
H Donor LogD (pH = 5.5) 2.7921796 
LogD (pH = 7.4) 2.7875767  Log P 2.7922387 
Molar Refractivity 67.328 cm3 Polarizability 26.043486 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
220-222 °C (dec.)(lit.) expand Show data source
ca 220°C dec. 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
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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
rat ... Ar(24208) expand Show data source
Purity
98+% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C15H12O3 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 419796 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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