4-Bromothioanisole - CAS 104-95-0
Catalog: |
BB001522 |
Product Name: |
4-Bromothioanisole |
CAS: |
104-95-0 |
Synonyms: |
1-bromo-4-methylsulfanylbenzene |
IUPAC Name: | 1-bromo-4-methylsulfanylbenzene |
Description: | 4-Bromothioanisole (CAS# 104-95-0) is a urinary metabolites of bromobenzene in rats. |
Molecular Weight: | 203.10 |
Molecular Formula: | C7H7BrS |
Canonical SMILES: | CSC1=CC=C(C=C1)Br |
InChI: | InChI=1S/C7H7BrS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3 |
InChI Key: | YEUYZNNBXLMFCW-UHFFFAOYSA-N |
Boiling Point: | 128-130 °C (10 mmHg) |
Melting Point: | 35-40 °C |
Purity: | 98 % |
Density: | 103 g/cm3 |
Appearance: | White to yellow solid |
MDL: | MFCD00000102 |
LogP: | 3.17100 |
GHS Hazard Statement: | H302 (82.35%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
12895102 | 20030811 | 'Chiral-at-Metal' octahedral ruthenium(II) complexes with achiral ligands: a new type of enantioselective catalyst | Inorganic chemistry |
Complexity: | 77 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 201.94518 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 201.94518 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 25.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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