3-Indoleacetonitrile - CAS 771-51-7
Catalog: |
BB035820 |
Product Name: |
3-Indoleacetonitrile |
CAS: |
771-51-7 |
Synonyms: |
1H-Indole-3-acetonitrile; Indole-3-acetonitrile; (1H-Indol-3-yl)acetonitrile; 3-(Cyanomethyl)indole; 3-Cyanomethyl-1H-indole; 3-Indolylacetonitrile; IAN; Indolylacetonitrile; NSC 523272 |
IUPAC Name: | 2-(1H-indol-3-yl)acetonitrile |
Molecular Weight: | 156.18 |
Molecular Formula: | C10H8N2 |
Canonical SMILES: | C1=CC=C2C(=C1)C(=CN2)CC#N |
InChI: | InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 |
InChI Key: | DMCPFOBLJMLSNX-UHFFFAOYSA-N |
Boiling Point: | 160°C at 0.2 Torr |
Melting Point: | 34.5-36.0°C |
Purity: | ≥95% |
Density: | 1.219±0.06 g/cm3 |
Solubility: | Soluble in Chloroform, DMSO (Slightly), Methanol (Slightly) |
Appearance: | Pale Brown to Brown Low-melting Solid |
Storage: | Store at 2-8°C |
MDL: | MFCD00005628 |
LogP: | 2.23398 |
GHS Hazard Statement: | H302 (95.74%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-112891343-A | Application of 3-indole acetonitrile in preparing medicine for inhibiting novel coronavirus SARS-CoV-2 | 20210322 |
CN-112479972-A | Synthesis method of 5-iodoindole compound | 20210128 |
CN-113514530-A | Thyroid malignant tumor diagnosis system based on open ion source | 20201223 |
CN-112481173-A | Bacillus endophyticus GBW-F008 for producing indoleacetic acid and application thereof | 20201221 |
CN-112500998-A | Safe and environment-friendly crushing and centrifuging device and method for nitrilase preparation | 20201214 |
PMID | Publication Date | Title | Journal |
25953104 | 20150701 | TRANSCRIPTION ACTIVATOR-LIKE EFFECTOR NUCLEASE-Mediated Generation and Metabolic Analysis of Camalexin-Deficient cyp71a12 cyp71a13 Double Knockout Lines | Plant physiology |
22726313 | 20120901 | The bacterial signalling molecule indole attenuates the virulence of the fungal pathogen Candida albicans | Journal of applied microbiology |
22965747 | 20120901 | ATAF2, a NAC transcription factor, binds to the promoter and regulates NIT2 gene expression involved in auxin biosynthesis | Molecules and cells |
22689069 | 20120721 | Total synthesis of indole-3-acetonitrile-4-methoxy-2-C-β-D-glucopyranoside. Proposal for structural revision of the natural product | Organic & biomolecular chemistry |
22624950 | 20120701 | Arabidopsis acetyl-amido synthetase GH3.5 involvement in camalexin biosynthesis through conjugation of indole-3-carboxylic acid and cysteine and upregulation of camalexin biosynthesis genes | Journal of integrative plant biology |
Complexity: | 203 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 156.068748264 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 156.068748264 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 39.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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