Methyl 2-Bromo-3-nitrobenzoate - CAS 5337-09-7
Catalog: |
BB028182 |
Product Name: |
Methyl 2-Bromo-3-nitrobenzoate |
CAS: |
5337-09-7 |
Synonyms: |
2-bromo-3-nitrobenzoic acid methyl ester; methyl 2-bromo-3-nitrobenzoate |
IUPAC Name: | methyl 2-bromo-3-nitrobenzoate |
Description: | Methyl 2-Bromo-3-nitrobenzoate (CAS# 5337-09-7) 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)5-3-2-4-6(7(5)9)10(12)13/h2-4H,1H3 |
InChI Key: | YUWPKYJCYRFBJT-UHFFFAOYSA-N |
Boiling Point: | 300 °C at 760 mmHg |
Density: | 1.673 g/cm3 |
Appearance: | Brown or yellow solid |
LogP: | 2.66710 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-110325514-A | Trisubstituted -2- alkyl -1H- benzo [d] imdazole derivatives of 1,4,6- as dihydrooratic acid oxygenase inhibitor | 20170224 |
US-2015148550-A1 | Novel compounds as chloride channel blocking agent | 20131127 |
US-9834537-B2 | Compounds as chloride channel blocking agent | 20131127 |
AU-2014348422-A1 | EBNA1 inhibitors and their method of use | 20131115 |
AU-2014348422-B2 | EBNA1 inhibitors and their method of use | 20131115 |
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: | 2.4 |
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