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351003-27-5 molecular structure
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2-benzoyl-6-nitro-1-benzofuran-3-amine

ChemBase ID: 144728
Molecular Formular: C15H10N2O4
Molecular Mass: 282.2509
Monoisotopic Mass: 282.06405681
SMILES and InChIs

SMILES:
c1ccc(cc1)C(=O)c1c(c2ccc(cc2o1)[N+](=O)[O-])N
Canonical SMILES:
O=C(c1oc2c(c1N)ccc(c2)[N+](=O)[O-])c1ccccc1
InChI:
InChI=1S/C15H10N2O4/c16-13-11-7-6-10(17(19)20)8-12(11)21-15(13)14(18)9-4-2-1-3-5-9/h1-8H,16H2
InChIKey:
VBCOORLNGQAWSF-UHFFFAOYSA-N

Cite this record

CBID:144728 http://www.chembase.cn/molecule-144728.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzoyl-6-nitro-1-benzofuran-3-amine
IUPAC Traditional name
2-benzoyl-6-nitro-1-benzofuran-3-amine
Synonyms
3-Amino-2-benzoyl-6-nitrobenzofuran
3-氨基-2-苯甲酰基-6-硝基苯并呋喃
CAS Number
351003-27-5
MDL Number
MFCD03427110
PubChem SID
24879097
162238940
PubChem CID
5061996

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
550140 external link Add to cart Please log in.
Data Source Data ID
PubChem 5061996 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2727816  LogD (pH = 7.4) 3.2727816 
Log P 3.2727816  Molar Refractivity 77.3772 cm3
Polarizability 29.36409 Å3 Polar Surface Area 102.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
230-234 °C(lit.) 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
97% expand Show data source
Empirical Formula (Hill Notation)
C15H10N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 550140 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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