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  • 2-Benzofurancarboxylicacid, 5-nitro-, ethyl ester
Name:2-Benzofurancarboxylicacid, 5-nitro-, ethyl ester
CAS No:69604-00-8

PRODUCT DESCRIPTION

【Name】
2-Benzofurancarboxylicacid, 5-nitro-, ethyl ester
【CAS Registry number】
69604-00-8
【Synonyms】
5-Nitro-2-benzofurancarboxylicacid ethyl ester
Ethyl 5-nitrobenzo[b]furan-2-carboxylate
Ethyl 5-nitrobenzo[d]furan-2-carboxylate
Ethyl 5-nitrobenzofuran-2-carboxylate
【Molecular Formula】
C11H9NO5 (Products with the same molecular formula)
【Molecular Weight】
235.1929
【Inchi】
InChI=1/C11H9NO5/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-6H,2H2,1H3
【Canonical SMILES】
CCOC(=O)C1=CC2=C(O1)C=CC(=C2)[N+](=O)[O-]
【MOL File】
69604-00-8.mol

Chemical and Physical Properties

【Appearance】
Light yellow to light brown powder
【Density】
1.362g/cm3
【Melting Point】
150℃
【Boiling Point】
359.7°Cat760mmHg
【Refractive Index】
1.603
【Flash Point】
171.3°C
【Computed Properties】
Molecular Weight:235.19286 [g/mol]
Molecular Formula:C11H9NO5
XLogP3-AA:2.7
H-Bond Donor:0
H-Bond Acceptor:5
Rotatable Bond Count:3
Exact Mass:235.048072
MonoIsotopic Mass:235.048072
Topological Polar Surface Area:85.3
Heavy Atom Count:17
Formal Charge:0
Complexity:314
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Anion Count:1
Feature 3D Ring Count:2
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:10

Safety and Handling

【Hazard Codes】
Xi
【Safety Statements 】
S24/25

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