3-Chloro-5-hydroxybenzonitrile

Name: 3-Chloro-5-hydroxybenzonitrile
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CAS No. 473923-97-6
Cat. No. CS-W018943
Purity≥98%
MDL No.MFCD11226540

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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3-Chloro-5-hydroxybenzonitrile|CS-W018943

Structure of 473923-97-6

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General Information

CAS No. 473923-97-6
Cat. No. CS-W018943
Purity ≥98%
MDL No. MFCD11226540
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₄ClNO
Molecular Weight 153.57
Synonym(s) benzonitrile, 3-chloro-5-hydroxy-
SMILES ClC1=CC(=CC(=C1)C#N)O

Description

3-Chloro-5-hydroxybenzonitrile features a hydroxyl group flanked by electron-withdrawing chlorine and nitrile substituents, enabling selective functionalization in synthetic intermediates. This ortho-directed pattern supports efficient derivatization under mild conditions, leveraging the hydroxyl’s reactivity while maintaining stability during purification.

Application

3-Chloro-5-hydroxybenzonitrile serves as a versatile building block in medicinal chemistry, enabling direct functionalization at the hydroxyl and nitrile groups. Its ortho-chloro substituent facilitates palladium-catalyzed cross-coupling reactions, while the phenolic OH allows for derivatization via etherification or esterification. The molecule exhibits good bench stability and compatibility with standard purification methods, making it well-suited for iterative synthesis of heterocyclic scaffolds and API intermediates.

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

TPSA 44.02
LogP 1.91728
H_Acceptors 2
H_Donors 1
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Chloride

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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3-Chloro-5-hydroxybenzonitrile

CAS No. 473923-97-6

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