2-Chloro-4-(3-methylthiophenyl)benzoic acid - CAS 1261944-08-4
Catalog: |
BB069336 |
Product Name: |
2-Chloro-4-(3-methylthiophenyl)benzoic acid |
CAS: |
1261944-08-4 |
Synonyms: |
2-CHLORO-4-(3-METHYLTHIOPHENYL)BENZOIC ACID; 2-chloro-4-(3-methylsulfanylphenyl)benzoic acid; 2-CHLORO-4-(3-METHYLTHIOPHENYL)BENZOICACID |
IUPAC Name: | 2-chloro-4-(3-methylsulfanylphenyl)benzoic acid |
Description: | 2-Chloro-4-(3-methylthiophenyl)benzoic acid |
Molecular Weight: | 252.72 |
Molecular Formula: | C12H9ClO2S |
Canonical SMILES: | CSC1=CC=CC(=C1)C2=CC(=C(C=C2)C(=O)O)Cl |
InChI: | InChI=1S/C14H11ClO2S/c1-18-11-4-2-3-9(7-11)10-5-6-12(14(16)17)13(15)8-10/h2-8H,1H3,(H,16,17) |
InChI Key: | GTMNOIXXPJLALF-UHFFFAOYSA-N |
Complexity: | 298 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 278.0168285 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 278.0168285 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 62.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.2 |
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