3-Cyanophenol - CAS 873-62-1
Catalog: |
BB038402 |
Product Name: |
3-Cyanophenol |
CAS: |
873-62-1 |
Synonyms: |
3-hydroxybenzonitrile |
IUPAC Name: | 3-hydroxybenzonitrile |
Description: | 3-Cyanophenol (CAS# 873-62-1) is an intermediate that can be used for the synthesis of new Serotonin 5-HT1A receptor agonists having Antinociceptive Activity in Vivo. |
Molecular Weight: | 119.12 |
Molecular Formula: | C7H5NO |
Canonical SMILES: | C1=CC(=CC(=C1)O)C#N |
InChI: | InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H |
InChI Key: | SGHBRHKBCLLVCI-UHFFFAOYSA-N |
Boiling Point: | 254.3 °C at 760 mmHg |
Melting Point: | 75-80 °C |
Purity: | 98 % |
Density: | 1.22 g/cm3 |
Appearance: | Almost white to light brown crystalline powder |
Storage: | Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
MDL: | MFCD00002252 |
LogP: | 1.26388 |
GHS Hazard Statement: | H302 (100%): 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 |
20502845 | 20100801 | Rotational spectra of o-, m-, and p-cyanophenol and internal rotation of p-cyanophenol | Physical chemistry chemical physics : PCCP |
19287539 | 20080101 | Characterisation of the substrate specificity of the nitrile hydrolyzing system of the acidotolerant black yeast Exophiala oligosperma R1 | Studies in mycology |
16913792 | 20060824 | Differing adsorption behavior of environmentally important cyanophenol isomers at the air-water interface | The journal of physical chemistry. B |
Complexity: | 135 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 119.037113783 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 119.037113783 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 44 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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