1-Benzothiophene-3-carbaldehyde - CAS 5381-20-4
Catalog: |
BB028354 |
Product Name: |
1-Benzothiophene-3-carbaldehyde |
CAS: |
5381-20-4 |
Synonyms: |
1-benzothiophene-3-carbaldehyde |
IUPAC Name: | 1-benzothiophene-3-carbaldehyde |
Description: | Thianaphthene-3-carboxaldehyde (CAS# 5381-20-4) is a useful research chemical. |
Molecular Weight: | 162.21 |
Molecular Formula: | C9H6OS |
Canonical SMILES: | C1=CC=C2C(=C1)C(=CS2)C=O |
InChI: | InChI=1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H |
InChI Key: | WDJLPQCBTBZTRH-UHFFFAOYSA-N |
Boiling Point: | 166 °C (20 mmHg) |
Purity: | 98 % |
Density: | 1.3 g/cm3 |
Appearance: | Yellow to brown crystalline powder |
MDL: | MFCD00052376 |
LogP: | 2.71380 |
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 |
Publication Number | Title | Priority Date |
CN-111606823-A | Method for converting aromatic aldehyde into aromatic nitrile by using inorganic ammonium as nitrogen source and promoted by sulfur powder | 20200624 |
CN-111004125-A | Preparation method of acetal or ketal compound | 20191224 |
WO-2021118827-A1 | Visible-light mediated organophotoredox catalytic deuteration of aromatic and aliphatic aldehydes | 20191211 |
CN-110950768-A | Photobleachable visible light initiator and preparation method and application thereof | 20191108 |
CN-110950768-B | Photobleachable visible light initiator and preparation method and application thereof | 20191108 |
PMID | Publication Date | Title | Journal |
22412531 | 20120301 | (E)-N-(1-Benzothio-phen-3-yl-methyl-idene)-2,6-dimethyl-aniline | Acta crystallographica. Section E, Structure reports online |
22346988 | 20120201 | (E)-3-[(2-Methyl-4-nitro-phen-yl)imino-meth-yl]-1-benzothio-phene | Acta crystallographica. Section E, Structure reports online |
22019468 | 20111201 | Identification of novel CYP2A6 inhibitors by virtual screening | Bioorganic & medicinal chemistry |
21716174 | 20110629 | Microwave assisted synthesis of novel functionalized hydantoin derivatives and their conversion to 5-(Z) arylidene-4H-imidazoles | Molecules (Basel, Switzerland) |
19781951 | 20091015 | Synthesis and evaluation of benzo[b]thiophene derivatives as inhibitors of alkaline phosphatases | Bioorganic & medicinal chemistry |
Complexity: | 158 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 162.01393598 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 162.01393598 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 45.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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