3-(Hydroxymethyl)benzonitrile - CAS 874-97-5
Catalog: |
BB038506 |
Product Name: |
3-(Hydroxymethyl)benzonitrile |
CAS: |
874-97-5 |
Synonyms: |
3-(hydroxymethyl)benzonitrile |
IUPAC Name: | 3-(hydroxymethyl)benzonitrile |
Description: | 3-(Hydroxymethyl)benzonitrile (CAS# 874-97-5) is a useful research chemical. |
Molecular Weight: | 133.15 |
Molecular Formula: | C8H7NO |
Canonical SMILES: | C1=CC(=CC(=C1)CO)C#N |
InChI: | InChI=1S/C8H7NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,6H2 |
InChI Key: | PCOFIIVWHXIDGT-UHFFFAOYSA-N |
Boiling Point: | 165 ℃ / 16 mmHg |
Density: | 1.13 g/cm3 |
MDL: | MFCD01321087 |
LogP: | 1.05058 |
GHS Hazard Statement: | H315 (97.5%): 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 |
WO-2021069927-A1 | Prostaglandin ep4 receptor antagonist compounds | 20191009 |
WO-2020248908-A1 | Bifunctional immunomodulator, and pharmaceutically acceptable salt and pharmaceutical composition thereof | 20190610 |
WO-2020244518-A1 | Compound with benzyloxy aromatic ring structure, preparation method and use thereof | 20190604 |
WO-2020227101-A1 | Kcnt1 inhibitors and methods of use | 20190503 |
WO-2020198537-A1 | Modulators of mas-related g-protein receptor x4 and related products and methods | 20190328 |
PMID | Publication Date | Title | Journal |
21202695 | 20080503 | 3,3'-{1,1'-Methyl-enebis[naphthalene-2,1-diylbis(oxymethyl-ene)]}dibenzonitrile | Acta crystallographica. Section E, Structure reports online |
Complexity: | 147 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 133.052763847 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 133.052763847 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 44 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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