4-Bromo-2-(methylsulfonyl)benzoic acid - CAS 142994-02-3
Catalog: |
BB009481 |
Product Name: |
4-Bromo-2-(methylsulfonyl)benzoic acid |
CAS: |
142994-02-3 |
Synonyms: |
4-bromo-2-methylsulfonylbenzoic acid; 4-bromo-2-methylsulfonylbenzoic acid |
IUPAC Name: | 4-bromo-2-methylsulfonylbenzoic acid |
Description: | 4-Bromo-2-(methylsulfonyl)benzoic acid (CAS# 142994-02-3) is a useful research chemical. |
Molecular Weight: | 279.11 |
Molecular Formula: | C8H7BrO4S |
Canonical SMILES: | CS(=O)(=O)C1=C(C=CC(=C1)Br)C(=O)O |
InChI: | InChI=1S/C8H7BrO4S/c1-14(12,13)7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11) |
InChI Key: | LSUJRBJIQNLQKL-UHFFFAOYSA-N |
Boiling Point: | 475.7 ℃ at 760 mmHg |
Density: | 1.745 g/cm3 |
MDL: | MFCD04037926 |
LogP: | 2.63160 |
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 |
US-2021101911-A1 | Benzoxazinone compounds as klk5/7 dual inhibitors | 20191001 |
WO-2021067335-A1 | Benzoxazinone compounds as klk5/7 dual inhibitors | 20191001 |
WO-2020148325-A1 | Neutral lxr modulators | 20190115 |
TW-201945386-A | Peptide giant ring against Acinetobacter baumannii | 20180423 |
US-2019321440-A1 | Peptide macrocycles against acinetobacter baumannii | 20180423 |
Complexity: | 319 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 277.92484 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 277.92484 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 79.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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