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635-78-9 molecular structure
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7-hydroxy-3H-phenoxazin-3-one

ChemBase ID: 104588
Molecular Formular: C12H7NO3
Molecular Mass: 213.18888
Monoisotopic Mass: 213.04259309
SMILES and InChIs

SMILES:
Oc1cc2c(cc1)nc1ccc(=O)cc1o2
Canonical SMILES:
Oc1ccc2c(c1)oc1c(n2)ccc(=O)c1
InChI:
InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H
InChIKey:
HSSLDCABUXLXKM-UHFFFAOYSA-N

Cite this record

CBID:104588 http://www.chembase.cn/molecule-104588.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-hydroxy-3H-phenoxazin-3-one
IUPAC Traditional name
resorufin
Synonyms
7-Hydroxy-3H-phenoxazine-3-one
RESORUFIN SODIUM SALT
7-Hydroxy-3H-phenoxazin-3-one
Resorufin
CAS Number
635-78-9
EC Number
211-241-8
MDL Number
MFCD00128991
PubChem SID
24866568
162093107
PubChem CID
69462

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69462 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3501706  H Acceptors
H Donor LogD (pH = 5.5) 1.7170193 
LogD (pH = 7.4) 0.71729475  Log P 1.7741894 
Molar Refractivity 61.9246 cm3 Polarizability 21.508387 Å3
Polar Surface Area 58.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
Absorption Wavelength
λmax 573 nm expand Show data source
Storage Condition
0°C expand Show data source
RTECS
SP7698000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
S:20-25-26-37/39 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
Compostion
Dye content, 95% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H7NO3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 424455 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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