Methyl Benzo[b]thiophene-2-carboxylate - CAS 22913-24-2
Catalog:
BB017811
Product Name:
Methyl Benzo[b]thiophene-2-carboxylate
CAS:
22913-24-2
Synonyms:
1-benzothiophene-2-carboxylic acid methyl ester; Benzo[b]thiophene-2-carboxylic acid, methyl ester
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BB017811
100 g
$519
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IUPAC Name: methyl 1-benzothiophene-2-carboxylate
Description: Methyl Benzo[b]thiophene-2-carboxylate is an intermediate in organic synthesis.
Molecular Weight: 192.23
Molecular Formula: C10H8O2S
Canonical SMILES: COC(=O)C1=CC2=CC=CC=C2S1
InChI: InChI=1S/C10H8O2S/c1-12-10(11)9-6-7-4-2-3-5-8(7)13-9/h2-6H,1H3
InChI Key: KRRAZMUPVIGDCU-UHFFFAOYSA-N
Boiling Point: 304.6±15.0 °C (Predicted)
Melting Point: 70-74 °C
Purity: 95%
Density: 1.273±0.06 g/cm3 (Predicted)
Appearance: Solid
MDL: MFCD00067791
LogP: 2.68790
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
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PMID Publication Date Title Journal
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Complexity: 205
Compound Is Canonicalized: Yes
Covalently-Bonded Unit Count: 1
Defined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Exact Mass: 192.02450067
Formal Charge: 0
Heavy Atom Count: 13
Hydrogen Bond Acceptor Count: 3
Hydrogen Bond Donor Count: 0
Isotope Atom Count: 0
Monoisotopic Mass: 192.02450067
Rotatable Bond Count: 2
Topological Polar Surface Area: 54.5 Å2
Undefined Atom Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
XLogP3: 3.1
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