5-Bromo-2-methylbenzyl alcohol structure

3D Mol Similar

5-Bromo-2-methylbenzyl alcohol

: Iupac Name：(5-bromo-2-methylphenyl)methanol; CAS No.: 258886-04-3; Molecular Weight：201.06; Modify Date.: 2022-11-25 06:24

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 5-Bromo-2-methylbenzyl alcohol; 1.2 Synonyms; (5-bromo-2-methylphenyl)methanol 5-bromo-2-methylbenzenemethanol 5-Bromo-2-methylbenzyl alcohol

1.3 CAS No.: 258886-04-3

1.4 CID: 12993770

1.5 Molecular Formula: C8H9BrO (isomer)

1.6 Inchi: InChI=1S/C8H9BrO/c1-6-2-3-8(9)4-7(6)5-10/h2-4,10H,5H2,1H3

1.7 InChIkey: CXASFBKJNJSOAI-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=C(C=C(C=C1)Br)CO

1.9 Isomers Smiles: CC1=C(C=C(C=C1)Br)CO

2. Properties

2.1 Density: 1.481±0.06 g/cm3(Predicted)

2.1 Melting point: 58.0 to 62.0 deg-C

2.1 Boiling point: 289.6±25.0 °C(Predicted)

2.1 Precise Quality: 199.98400

2.1 PSA: 20.23000

2.1 logP: 2.24980

2.1 Appearance: White to Light yellow to Light orange powder to crystal

2.2 pKa: 14.29±0.10(Predicted)

2.3 StorageTemp: Sealed in dry,Room Temperature

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. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

5. Synthesis Route

258886-04-3Total: 3 Synthesis Route

79669-49-1 148 Suppliers

258886-04-3 7 Suppliers

Literatures:
PRESIDENT AND FELLOWS OF HARVARD COLLEGE; MYERS, Andrew, G.; SI, Chong Patent: WO2013/3315 A2, 2013 ; Location in patent: Paragraph 00201 ;
Yield: ~95%

90050-59-2 40 Suppliers

258886-04-3 7 Suppliers

Literatures:
SMITHKLINE BEECHAM CORPORAITON; OPLINGER, Jeffrey Alan Patent: WO2008/28118 A1, 2008 ; Location in patent: Page/Page column 56 ;
Yield: null

79669-50-4 53 Suppliers

258886-04-3 7 Suppliers

Literatures:
Sumitomo Chemical Company, Limited Patent: US6489487 B1, 2002 ;
Yield: null

6. Precursor and Product

precursor:

79669-50-4

79669-49-1

90050-59-2

7. Computational chemical data

Molecular Weight: 201.06g/mol
Molecular Formula: C₈H₉BrO
Compound Is Canonicalized: True
XLogP3-AA: 2.1
Exact Mass: 199.98368
Monoisotopic Mass: 199.98368
Complexity: 105
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 20.2
Heavy Atom Count: 10
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: AAADccBwIAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABrACgmAIyAIAAAgCAAiBCAAACAAAgAAQIiAAACKgINiKAERCAcAAkwAEImheAwKAOggAAEAAQAAAEAAAgACAAAAAAAAAAAA==