Methyl 2-bromo-5-nitrobenzoate - CAS 6942-36-5
Catalog: |
BB033817 |
Product Name: |
Methyl 2-bromo-5-nitrobenzoate |
CAS: |
6942-36-5 |
Synonyms: |
methyl 2-bromo-5-nitrobenzoate |
IUPAC Name: | methyl 2-bromo-5-nitrobenzoate |
Description: | Methyl 2-bromo-5-nitrobenzoate (CAS# 6942-36-5) is an halogenated benzoic acid and an intermediate in the synthesis of anti-inflammatory drug Balsalazide (B116300). |
Molecular Weight: | 260.04 |
Molecular Formula: | C8H6BrNO4 |
Canonical SMILES: | COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])Br |
InChI: | InChI=1S/C8H6BrNO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3 |
InChI Key: | VSEYYEKRZNRECT-UHFFFAOYSA-N |
Boiling Point: | 326.7 ℃ at 760 mmHg |
Purity: | 98 % |
Density: | 1.673 g/cm3 |
Appearance: | Yellow crystalline powder |
MDL: | MFCD00010867 |
LogP: | 2.66710 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-111925320-A | Method for efficiently synthesizing polysubstituted 2-pyridone compound | 20200812 |
WO-2021130731-A1 | Substituted tricyclic compounds | 20191227 |
WO-2021118728-A2 | Glucocorticoid receptor radioligands and methods for their preparation and use | 20191108 |
WO-2021007477-A1 | Indazoles and azaindazoles as lrrk2 inhibitors | 20190711 |
CN-111196804-A | TGF- β R1 inhibitor and application thereof | 20181120 |
Complexity: | 240 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 258.94802 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 258.94802 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 72.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.3 |
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