3,4-Benzocoumarin

Name: 3,4-Benzocoumarin
Brand: ChemScene
Availability: InStock
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CAS No. 2005-10-9
Cat. No. CS-0033870
Purity≥98%
MDL No.MFCD00027376

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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+

An item is classified as a dangerous good if our website displays Hazardous Material (HazMat) information for it.

There is a HazMat shipping fee for each item that qualifies as a dangerous good. Please contact our quotation team via email to confirm the details.

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Structure of 2005-10-9

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General Information

CAS No. 2005-10-9
Cat. No. CS-0033870
Purity ≥98%
MDL No. MFCD00027376
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₃H₈O₂
Molecular Weight 196.21
Synonym(s) None
SMILES O=C1C2=CC=CC=C2C3=CC=CC=C3O1

Description

3,4-Benzocoumarin is a fused polycyclic scaffold integrating coumarin’s electron-rich heteroaromatic core with a benzene ring, enhancing planarity and π-conjugation. This structural feature enables robust fluorescence and facilitates use in photophysical studies, organic optoelectronics, and as a building block for bioactive molecules.

Application

3,4-Benzocoumarin serves as a versatile scaffold in synthetic organic chemistry, enabling efficient access to fused heterocyclic systems through well-established cyclization and functionalization pathways. Its inherent stability and defined reactivity profile facilitate straightforward derivatization at the 3- and 4-positions, supporting applications in medicinal chemistry lead optimization and materials science.

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-H332-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

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Computational Chemistry Data

TPSA 30.21
LogP 2.9462
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Other aromatic heterocycles compounds

Biochemistry Biochemicals and Reagents Phenylpropanoids, Aromatic Polyketides Phenylpropanoids

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3,4-Benzocoumarin

CAS No. 2005-10-9

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