2-Chloro-5-(methylthio)benzoic acid - CAS 51546-12-4
Catalog: |
BB027489 |
Product Name: |
2-Chloro-5-(methylthio)benzoic acid |
CAS: |
51546-12-4 |
Synonyms: |
2-chloro-5-methylsulfanylbenzoic acid |
IUPAC Name: | 2-chloro-5-methylsulfanylbenzoic acid |
Description: | 2-Chloro-5-(methylthio)benzoic acid (CAS# 51546-12-4) is a useful research chemical. |
Molecular Weight: | 202.66 |
Molecular Formula: | C8H7ClO2S |
Canonical SMILES: | CSC1=CC(=C(C=C1)Cl)C(=O)O |
InChI: | InChI=1S/C8H7ClO2S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) |
InChI Key: | HJDZJDJRUVAYTR-UHFFFAOYSA-N |
Boiling Point: | 342.4 ℃ at 760 mmHg |
Melting Point: | 136-137 ℃ (lit.) |
Purity: | 98 % |
Density: | 1.42 g/cm3 |
Appearance: | White to brown powder, crystals, crystalline powder and/or chunks |
MDL: | MFCD00009721 |
LogP: | 2.76010 |
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 |
WO-2021119554-A1 | Compositions and methods for potentiating immune activity | 20191212 |
WO-2021067458-A1 | Protein-macromolecule conjugates and methods of use thereof | 20190930 |
WO-2014184235-A1 | Benzamide trpa1 antagonists | 20130515 |
JP-6428604-B2 | Deprotection method | 20130404 |
JP-WO2014163156-A1 | Deprotection method | 20130404 |
Complexity: | 174 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 201.9855283 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 201.9855283 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 62.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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