5-BROMO-2-METHYLBENZOIC ACID ETHYL ESTER structure

3D Mol Similar

5-BROMO-2-METHYLBENZOIC ACID ETHYL ESTER

: Iupac Name：ethyl 5-bromo-2-methylbenzoate; CAS No.: 359629-91-7; Molecular Weight：243.1; Modify Date.: 2022-11-01 21:11

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1. Names and Identifiers

: 1.1 Name; 5-BROMO-2-METHYLBENZOIC ACID ETHYL ESTER; 1.2 Synonyms; 3-Bromo-6-methylbenzoic acid ethyl ester Benzoic acid, 5-broMo-2-Methyl-, ethyl ester Ethyl 5-bromo-2-methylbenzoate

1.3 CAS No.: 359629-91-7

1.4 CID: 25067287

1.5 Molecular Formula: C10H11BrO2 (isomer)

1.6 Inchi: InChI=1S/C10H11BrO2/c1-3-13-10(12)9-6-8(11)5-4-7(9)2/h4-6H,3H2,1-2H3

1.7 InChIkey: NHMJLUHCYZHKMO-UHFFFAOYSA-N

1.8 Canonical Smiles: CCOC(=O)C1=C(C=CC(=C1)Br)C

1.9 Isomers Smiles: CCOC(=O)C1=C(C=CC(=C1)Br)C

2. Properties

2.1 Density: 1.378±0.06 g/cm3(Predicted)

2.1 Boiling point: 276.0±20.0 °C(Predicted)

2.1 Refractive index: 1.538 (Predicted)

2.1 Flash Point: 120.7±21.8 °C (Predicted)

2.1 PSA: 26.30000

2.1 logP: 3.87 (Predicted)

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

View all

4. Synthesis Route

359629-91-7Total: 2 Synthesis Route

7335-32-2

359629-91-7 3 Suppliers

Literatures:
The Government of the United States of America, as represented by the Secretary, Department of HHS; Albany Molecular Research, Inc.; Science Applications International Corporation Patent: US2009/312323 A1, 2009 ; Location in patent: Page/Page column 13 ;
Yield: ~70%

64-17-5 396 Suppliers

79669-49-1 148 Suppliers

359629-91-7 3 Suppliers

Literatures:
Shi, Yongheng; Zhao, Guilong; Lou, Yuanyuan; Wang, Yuli; Shao, Hua; Liu, Wei; Xu, Weiren; Tang, Lida Chinese Journal of Chemistry, 2011 , vol. 29, # 6 p. 1192 - 1198
Yield: ~96%

5. Precursor and Product

precursor:

64-17-5

7335-32-2

79669-49-1

product :

612833-45-1

6. Computational chemical data

Molecular Weight: 243.1g/mol
Molecular Formula: C₁₀H₁₁BrO₂
Compound Is Canonicalized: True
XLogP3-AA: 3.2
Exact Mass: 241.99424
Monoisotopic Mass: 241.99424
Complexity: 182
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 26.3
Heavy Atom Count: 13
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
CACTVS Substructure Key Fingerprint: AAADccBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBAAAABrACgmAIyCIAABACIAiDSCAACAAAkAAQIiAEACOgIJjKANRiCMQAkwAEIq5eIyKCOggAAEAAQAAAEAAAgACAAAAAAAAAAAA==