3-Carboxymethylenephthalide supplier

Name
2-(3-OXO-1,3-DIHYDROISOBENZOFURAN-1-YLIDEN)ACETIC ACID
EINECS
CAS No. 4743-57-1
Article Data11
CAS DataBase
Density 1.612g/cm³
Solubility
Melting Point 287oC
Formula C10H6 O4
Boiling Point 362.9°Cat760mmHg
Molecular Weight 190.155
Flash Point 151°C
Transport Information
Appearance
Safety Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Aceticacid, (3-oxo-1(3H)-isobenzofuranylidene)- (9CI); D1,a-Phthalanacetic acid, 3-oxo- (7CI,8CI); 3-Carboxymethylenephthalide;3-Oxo-D1,a-phthalanacetic acid; NSC 17047
PSA 63.60000
LogP 1.28250

3-Carboxymethylenephthalide Chemical Properties

Molecule structure of 3-Carboxymethylenephthalide (CAS NO.4743-57-1) :

IUPAC Name: (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetic acid
Molecular Weight: 190.15224 g/mol
Molecular Formula: C₁₀H₆O₄
Density: 1.612 g/cm³
Melting Point: 287 °C
Boiling Point: 362.9 °C at 760 mmHg
Flash Point: 151 °C
Index of Refraction: 1.749
Molar Refractivity: 47.99 cm³
Molar Volume: 117.9 cm³
Polarizability: 19.02*10^-24 cm³
Surface Tension: 91 dyne/cm
Enthalpy of Vaporization: 64.25 kJ/mol
Vapour Pressure: 6.65E-06 mmHg at 25 °C
XLogP3-AA: 1.2
H-Bond Donor: 1
H-Bond Acceptor: 4
Rotatable Bond Count: 1
Exact Mass: 190.026609
MonoIsotopic Mass: 190.026609
Topological Polar Surface Area: 63.6
Heavy Atom Count: 14
Complexity: 305
Canonical SMILES: C1=CC=C2C(=C1)C(=CC(=O)O)OC2=O
Isomeric SMILES: C1=CC=C2C(=C1)/C(=C/C(=O)O)/OC2=O
InChI: InChI=1S/C10H6O4/c11-9(12)5-8-6-3-1-2-4-7(6)10(13)14-8/h1-5H,(H,11,12)/b8-5-
InChIKey of 3-Carboxymethylenephthalide (CAS NO.4743-57-1) : XKMGDVJBAWUUDZ-YVMONPNESA-N

3-Carboxymethylenephthalide Toxicity Data With Reference

orl-rat LD:>500 mg/kg

NCNSA6 National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. 5 (1953),8.

3-Carboxymethylenephthalide Consensus Reports

Reported in EPA TSCA Inventory.

3-Carboxymethylenephthalide Safety Profile

Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.

3-Carboxymethylenephthalide Specification

3-Carboxymethylenephthalide (CAS NO.4743-57-1) is also called (3-Oxo-1(3H)-isobenzofuranylidene)acetic acid ;
3-Oxo-delta(sup 1,alpha)-phthalanacetic acid ; AI3-18620 ; Acetic acid, (3-oxo-1(3H)-isobenzofuranylidene)- ; Acetic acid, (3-oxo-1(3H)-isobenzofuranylidene)- (9CI) ; delta(sup 1,alpha)-Phthalanacetic acid, 3-oxo- .

Product Name

2-(3-OXO-1,3-DIHYDROISOBENZOFURAN-1-YLIDEN)ACETIC ACID

3-Carboxymethylenephthalide Chemical Properties

3-Carboxymethylenephthalide Toxicity Data With Reference

3-Carboxymethylenephthalide Consensus Reports

3-Carboxymethylenephthalide Safety Profile

3-Carboxymethylenephthalide Specification

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