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2-Benzyl-3-methyleneisoindolin-1-one structure

2-Benzyl-3-methyleneisoindolin-1-one structure

2-Benzyl-3-methyleneisoindolin-1-one

Iupac Name：5-(6-hydroxy-5-methoxy-1-benzofuran-2-yl)benzene-1,3-diol

CAS No.：1309478-07-6

Molecular Weight：272.256

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1. Names and Identifiers

1.1 Name: 2-Benzyl-3-methyleneisoindolin-1-one
1.2 Synonyms: 1H-Isoindol-1-one, 2,3-dihydro-3-methylene-2-(phenylmethyl)- 2,3-dihydro-3-methylene-2-benzyl-1H-isoindolone

1.3 CAS No.: 1309478-07-6

1.4 CID: 73336232

1.5 Molecular Formula: C₇H₉BrN₂ (isomer)

1.6 Inchi: InChI=1S/C15H12O5/c1-19-15-5-9-4-13(20-14(9)7-12(15)18)8-2-10(16)6-11(17)3-8/h2-7,16-18H,1H3

1.7 InChkey: STYZEEPLURADAI-UHFFFAOYSA-N

1.8 Canonical Smiles: COC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O)O

1.9 Isomers Smiles: COC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O)O

2. Properties

3.1 PSA: 83.06000

3.1 logP: 3.22520

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data

Molecular Weight：272.256g/mol
Molecular Formula：C_₇H_₉BrN_₂
Compound Is Canonicalized：True
XLogP3-AA：2.9
Exact Mass：272.06847348
Monoisotopic Mass：272.06847348
Complexity：326
Rotatable Bond Count：2
Hydrogen Bond Donor Count：3
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：83.1
Heavy Atom Count：20
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

4.Computational chemical data

5.Recommended Suppliers