1,1,2-trimethyl 1-[(2,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylate structure

3D Mol Similar

1,1,2-trimethyl 1-[(2,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylate

Iupac Name：isoquinolin-7-ol

CAS No.：7651-83-4

Molecular Weight：145.15798

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1. Names and Identifiers

1.1 Name: 1,1,2-trimethyl 1-[(2,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylate
1.2 Synonyms: AC1L6FBR AC1Q5YQ3 AR-1L7424 CTK4J8899 DTXSID90303032 nsc156152 trimethyl 1-[(2,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricar trimethyl 1-[(2,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylate trimethyl 3-(2,5-dimethoxyphenyl)propane-1,2,2-tricarboxylate

1.3 CAS No.: 7651-83-4

1.4 CID: 459767

1.5 Inchi: InChI=1S/C9H7NO/c11-9-2-1-7-3-4-10-6-8(7)5-9/h1-6,11H

1.6 InChkey: WCRKBMABEPCYII-UHFFFAOYSA-N

1.7 Canonical Smiles: C1=CC(=CC2=C1C=CN=C2)O

1.8 Isomers Smiles: C1=CC(=CC2=C1C=CN=C2)O

2. Properties

3.1 Melting point: 226-228°C

3.1 Refractive index: 1.4500 (estimate)

3.1 Precise Quality: 145.05300

3.1 PSA: 33.12000

3.1 logP: 1.94040

3. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S36

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：145.15798g/mol
Molecular Formula：
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：145.052763847
Monoisotopic Mass：145.052763847
Complexity：138
Rotatable Bond Count：0
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：33.1
Heavy Atom Count：11
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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