2,4-dibromophenyl 3-methoxybenzoate structure

3D Mol Similar

2,4-dibromophenyl 3-methoxybenzoate

Iupac Name：1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione

CAS No.: 3056-17-5

Molecular Weight：224.216

Modify Date.: 2022-04-13 02:17

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1. Names and Identifiers

1.1 Name: 2,4-dibromophenyl 3-methoxybenzoate
1.2 Synonyms: (2,4-Dibromophenyl) 3-methoxybenzoate 2,4-Dibromophenyl 3 2,4-Dibromphenyl-3- 3-Méthoxybenzoate d AN-652/40061600 Benzoic acid, 3-met ZINC00682287

1.3 CAS No.: 3056-17-5

1.4 CID: 18283

1.5 Molecular Formula: C₁₅H₁₉ClO₂ (isomer)

1.6 Inchi: InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1

1.7 InChkey: XNKLLVCARDGLGL-JGVFFNPUSA-N

1.8 Canonical Smiles: CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO

1.9 Isomers Smiles: CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO

2. Properties

3.1 Melting point: 159-160℃

3.1 Boiling point: 530.3±50.0 C at 760 mmHg (Predicted)

3.1 Refractive index: -46 ° (C=0.69, H2O)

3.1 Flash Point: 255.9±28.7 °C (Predicted)

3.1 Vapour pressure: 9.5X10-12 mm Hg at 25 deg C /Estimated/

3.1 Precise Quality: 224.08000

3.1 PSA: 84.32000

3.1 logP: -0.70910

3. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S36

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 2

4.1 RTECS: XP2075000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H341 Suspected of causing genetic defects
Precautionary statement(s)
Prevention	P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. Computational chemical data

Molecular Weight: 224.216g/mol
Molecular Formula: C_₁₅H_₁₉ClO_₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 224.07970687
Monoisotopic Mass: 224.07970687
Complexity: 388
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 78.9
Heavy Atom Count: 16
Defined Atom Stereocenter Count: 2
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: AAADccBzOAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADBThgAYDAAPABgCIAiFWUACAAAAgAAAICAEIAEiBFAAAIQAOUAAIRyILIMIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

7. Realated Product Infomation

820243-53-6 2-methoxybenzoic acid (3,5-dibromophenyl) ester

949791-60-0 3-[(2,4-dibromophenyl)sulfamoyl]-4-methoxybenzoic acid

89149-08-6 Neodymium, dibromophenyl-

98041-67-9 2,5-DIBROMOPHENYL ISOTHIOCYANATE

1013031-65-6 (2,6-DibroMophenyl)Methanol

62672-26-8 (2,5-Dibromophenyl)hydrazine

147034-01-3 (2,5-dibroMophenyl)Methanol

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