Methyl 3-chlorobenzo[b]thiophene-2-carboxylate - CAS 21211-07-4
Catalog: |
BB076911 |
Product Name: |
Methyl 3-chlorobenzo[b]thiophene-2-carboxylate |
CAS: |
21211-07-4 |
Synonyms: |
methyl 3-chlorobenzothiophene-2-carboxylate; 3-Chlorobenzo[b]thiophene-2-carboxylic acid methyl ester; Benzo[b]thiophene-2-carboxylic acid, 3-chloro-, methyl ester |
IUPAC Name: | methyl 3-chloro-1-benzothiophene-2-carboxylate |
Molecular Weight: | 226.68 |
Molecular Formula: | C10H7ClO2S |
Canonical SMILES: | COC(=O)C1=C(C2=CC=CC=C2S1)Cl |
InChI: | InChI=1S/C10H7ClO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,1H3 |
InChI Key: | VAPMGETZRJYSLW-UHFFFAOYSA-N |
Boiling Point: | 338.8±22.0°C (Predicted) |
Melting Point: | 80-84°C |
Purity: | ≥95% |
Density: | 1.391±0.06 g/cm3 (Predicted) |
Appearance: | Solid |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P317, P330, and P501 |
Signal Word: | Warning |
Complexity: | 234 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 225.9855283 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 225.9855283 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 54.5 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.8 |
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