(3E)-3-Benzylidene-2-benzofuran-1(3H)-one

Basic Information

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CAS Number

575-61-1

Molecular Formula

C15H10O2

Molecular Weight

222.24 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Physical State

Powder

Melting Point

100.0 to 104.0 deg-C

Boiling Point

323.41°C (rough estimate)

Flash Point

156.9ºC

Solubility

Insuluble (7.3E-3 g/L) (25 ºC),

Refractive Index

1.6600 (estimate)

Vapor Pressure

0.0±0.8 mmHg at 25°C

SMILES

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C1=CC=C(C=C1)C=C2C3=CC=CC=C3C(=O)O2

InChI

InChI=1S/C15H10O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-10H/b14-10+

InChIKey

YRTPZXMEBGTPLM-GXDHUFHOSA-N

LogP

3.355100000000002

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

326

Safety Information

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Hazard Statement

Synonyms & References

English

SR-01000438153-1
NCGC00245849-01
1(3H)-isobenzofuranone, 3-(phenylmethylene)-, (3Z)-
AKOS000567737
3-[1-Phenyl-meth-(Z)-ylidene]-3H-isobenzofuran-1-one
3-Benzylidene-3H-isobenzofuran-1-one
(Z)-benzalphthalide
CHEBI:113035
NSC-2824
(Z)-3-Benzylidenephthalide
AC-11676
AC-31127
HMS2619E19
A831503
(3Z)-3-(phenylmethylidene)-1,3-dihydro-2-benzofuran-1-one
MFCD00005929
VS-08562
BDBM50441021
HY-118659
InChI=1/C15H10O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-10H/b14-10
3-Benzalphthalide
(3Z)-3-Benzylidene-2-benzofuran-1(3H)-one
SCHEMBL214423
PD119248
(3Z)-3-benzylideneisobenzofuran-1-one
YRTPZXMEBGTPLM-UVTDQMKNSA-N
1(3H)-Isobenzofuranone, 3-(phenylmethylene)-
CHEMBL67365
3-Benzylideneisobenzofuran-1(3H)-one
Phthalide, 3-benzylidene-
HMS1610I16

MDL Number

MFCD00005929

Customs Code

2932209090

FAQ

What regulatory guidelines apply to (3E)-3-Benzylidene-2-benzofuran-1(3H)-one (CAS: 575-61-1)?

The compound (3E)-3-Benzylidene-2-benzofuran-1(3H)-one (CAS: 575-61-1) falls under the scope of the Globally Harmonized System of Classification and Labeling of Chemicals (GHS) for hazardous substances. It is classified as a skin and eye irritant. In the European Union, it must comply with REACH regulations, which require registration for substances above one tonne per year. Additionally, it is subject to FDA and EPA regulations regarding its use in the United States, primarily concerning environmental and health safety.

Are there alternatives to (3E)-3-Benzylidene-2-benzofuran-1(3H)-one (CAS: 575-61-1) in synthesis?

There are several alternatives to (3E)-3-Benzylidene-2-benzofuran-1(3H)-one (CAS: 575-61-1) in synthesis, including isomers such as (3Z)-3-benzylidene-2-benzofuran-1(3H)-one and analogs like 2-(3-benzylidene-1-oxo-2-benzofuran-3-yl)acetonitrile. Common alternative reagents include benzaldehyde and various alcohols. These alternatives can offer similar functional groups or properties but may differ in reactivity and yield.

What is the market or research trend for (3E)-3-Benzylidene-2-benzofuran-1(3H)-one (CAS: 575-61-1)?

The market for (3E)-3-Benzylidene-2-benzofuran-1(3H)-one (CAS: 575-61-1) is driven by its use in the pharmaceutical and fine chemical industries, particularly in drug synthesis. Research trends are focused on developing new synthetic routes and exploring its potential in medicinal chemistry. Market dynamics show increasing demand due to its versatile chemical properties, but also face regulatory challenges, especially regarding its classification and handling.

How should waste containing (3E)-3-Benzylidene-2-benzofuran-1(3H)-one (CAS: 575-61-1) be handled?

Waste containing (3E)-3-Benzylidene-2-benzofuran-1(3H)-one (CAS: 575-61-1) should be collected and disposed of according to local and international hazardous waste regulations. It is recommended to neutralize the waste with a base solution to reduce its acidity and prevent environmental contamination. For safe disposal, the waste should be incinerated or sent to a professional hazardous waste disposal facility. Ensure proper personal protective equipment (PPE) is used during handling to avoid skin and eye contact. Follow all safety guidelines and consult local regulations for specific disposal methods.