Description

4-((1S)-1-hydroxyethyl)benzonitrile (CAS No. 101219-71-0) is a high-purity chiral benzonitrile derivative with the molecular formula C₉H₉NO. This compound features a stereogenic center at the hydroxyethyl group, making it a valuable intermediate in asymmetric synthesis and pharmaceutical research. Its rigid aromatic core and polar nitrile functionality enhance its utility in organic transformations, including chiral resolution, ligand design, and as a precursor for bioactive molecules. With a purity of ≥98% (HPLC), this product is rigorously tested via NMR, HPLC, and mass spectrometry to ensure consistency for demanding applications. Packaged under inert gas to prevent degradation, it is ideal for researchers requiring enantiomerically pure building blocks.

Properties

• CAS Number: 101219-71-0
• Complexity: 162
• IUPAC Name: 4-[(1S)-1-hydroxyethyl]benzonitrile
• InChI: InChI=1S/C9H9NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5,7,11H,1H3/t7-/m0/s1
• InChI Key: XGAVOODMMBMCKV-ZETCQYMHSA-N
• Exact Mass: 147.068413911
• Molecular Formula: C9H9NO
• Molecular Weight: 147.17
• SMILES: C[C@@H](C1=CC=C(C=C1)C#N)O
• Topological: 44
• Monoisotopic Mass: 147.068413911
• Synonyms: 101219-71-0, 4-[(1S)-1-Hydroxyethyl]benzonitrile, DTXSID20472048, 4-((1s)-1-hydroxyethyl)benzonitrile, DTXCID40422863, 841-083-0, (S)-1-(4-Cyanophenyl)ethanol, (S)-4-(1-hydroxyethyl)benzonitrile, Benzonitrile, 4-[(1S)-1-hydroxyethyl]-, Benzonitrile, 4-[(1S)-1-hydroxyethyl]- (9CI), MFCD08702986, SCHEMBL4728041, AKOS015840153, DB-031194, CS-0309290, C13987, EN300-1722008

4-((1S)-1-hydroxyethyl)benzonitrile is widely used as a chiral synthon in pharmaceutical development, particularly for enantioselective synthesis of active pharmaceutical ingredients (APIs). Its nitrile group serves as a versatile handle for further functionalization, such as hydrolysis to carboxylic acids or reduction to amines. Researchers also employ it in catalytic asymmetric reactions and as a ligand precursor in transition-metal complexes. Its stability and well-defined stereochemistry make it suitable for mechanistic studies and material science applications.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• Acute Tox. 4 (100%)
• STOT SE 3 (100%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.