4-Fluoro-3-(methylsulfanyl)benzoic Acid - CAS 169310-01-4
Catalog: |
BB064774 |
Product Name: |
4-Fluoro-3-(methylsulfanyl)benzoic Acid |
CAS: |
169310-01-4 |
Synonyms: |
4-fluoro-3-(methylsulfanyl)benzoic acid; 4-fluoro-3-(methylthio)benzoic acid; 4-fluoro-3-methylsulfanylbenzoic acid; 4-fluoro-3-(methylthio)benzoicacid |
IUPAC Name: | 4-fluoro-3-methylsulfanylbenzoic acid |
Molecular Weight: | 186.2 |
Molecular Formula: | C8H7O2FS |
Canonical SMILES: | CSC1=C(C=CC(=C1)C(=O)O)F |
InChI: | InChI=1S/C8H7FO2S/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11) |
InChI Key: | LTEUSKDAVFRTPG-UHFFFAOYSA-N |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 174 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 186.0150788 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 186.0150788 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 62.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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