3-Ethoxycarbonyl-5-nitrophenylboronic acid

• CAS: 850568-37-5
• Catalog Number: ACM850568375
• Category: Boronic Acids
• Molecular Weight: 238.99
• Molecular Formula: C9H10NO6B
• Synonyms: 850568-37-5, 3-ETHOXYCARBONYL-5-NITROPHENYLBORONIC ACID, (3-ethoxycarbonyl-5-nitrophenyl)boronic acid, SBB065893, AC1MCMWE, ACMC-209q1v, (3-ethoxycarbonyl-5-nitro-phenyl)boronic Acid, SureCN6651446, CTK3E7926, MolPort-002-052-401, ANW-38033, AKOS015838799, AB15995, AG-A-03809, AG-H-41273, ETHYL 3-BORONO-5-NITROBENZOATE, RL05249, AK-45518, KB-31601, 3-Ethoxycarbonyl-5-nitrophenylboronic acid,
• IUPAC Name: (3-ethoxycarbonyl-5-nitrophenyl)boronic acid
• SMILES: B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC)(O)O
• InChI Key: JTIBFRZYCUDXOK-UHFFFAOYSA-N
• Boiling Point: 449.7ºC at 760 mmHg
• Melting Point: 158-163ºC
• Flash Point: 225.8ºC
• Density: 1.39g/cm³
• Exact Mass: 239.06000
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Safety Description: 26-36/37/39

Custom Q&A

What is the molecular formula of 3-Ethoxycarbonyl-5-nitrophenylboronic acid?

The molecular formula is C9H10BNO6.

What is the molecular weight of 3-Ethoxycarbonyl-5-nitrophenylboronic acid?

The molecular weight is 238.99 g/mol.

What is the IUPAC name of 3-Ethoxycarbonyl-5-nitrophenylboronic acid?

The IUPAC name is (3-ethoxycarbonyl-5-nitrophenyl)boronic acid.

What is the InChI of 3-Ethoxycarbonyl-5-nitrophenylboronic acid?

The InChI is InChI=1S/C9H10BNO6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5,13-14H,2H2,1H3.

What is the InChIKey of 3-Ethoxycarbonyl-5-nitrophenylboronic acid?

The InChIKey is JTIBFRZYCUDXOK-UHFFFAOYSA-N.

What is the canonical SMILES of 3-Ethoxycarbonyl-5-nitrophenylboronic acid?

The canonical SMILES is B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC)(O)O.

What is the CAS number of 3-Ethoxycarbonyl-5-nitrophenylboronic acid?

The CAS number is 850568-37-5.

What is the DSSTox Substance ID of 3-Ethoxycarbonyl-5-nitrophenylboronic acid?

The DSSTox Substance ID is DTXSID40378437.

Is 3-Ethoxycarbonyl-5-nitrophenylboronic acid a canonicalized compound?

Yes, it is canonicalized according to PubChem.