2-BROMO-5-METHYLBENZOIC ACID
- Iupac Name：2-bromo-5-methylbenzoic acid
- CAS No.: 6967-82-4
- Molecular Weight：215.04
- Modify Date.: 2023-11-06 15:17
- Introduction:
2-BROMO-5-METHYLBENZOIC ACID, with the chemical formula C8H7BrO2 and CAS registry number 6967-82-4, is a compound known for its applications in various chemical processes. This white crystalline solid is characterized by its bromine and carboxylic acid functional groups. It is commonly used as a building block in the synthesis of pharmaceuticals, agrochemicals, and dyes. 2-BROMO-5-METHYLBENZOIC ACID is also used as a reagent in organic chemistry reactions, offering a versatile platform for the introduction of bromine and carboxylic acid moieties into different molecules. Its unique structure and properties make it a valuable tool in the field of medicinal chemistry and drug discovery.
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1. Names and Identifiers
- 1.1 Name
- 2-BROMO-5-METHYLBENZOIC ACID
- 1.2 Synonyms
2-Bromo-5-methylbenzoic Acid >2-Bromo-5-methylbenzoicaci 4-Bromo-3-carboxytoluene, 6-Bromo-m-toluic acid Benzoic acid,2-bromo-5-methyl- m-Toluicacid, 6-bromo- (6CI,7CI,8CI) NSC 20686 NSC20686
- 1.3 CAS No.
- 6967-82-4
- 1.4 CID
- 228080
- 1.5 Molecular Formula
- C8H7BrO2 (isomer)
- 1.6 Inchi
- InChI=1S/C8H7BrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
- 1.7 InChIkey
- ZXMISUUIYPFORW-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1=CC=C(Br)C(=C1)C(O)=O
- 1.9 Isomers Smiles
- CC1=CC(=C(C=C1)Br)C(=O)O
2. Properties
- 2.1 Density
- 1.599±0.06 g/cm3(Predicted)
- 2.1 Melting point
- 136-140 °C
- 2.1 Boiling point
- 311.6±30.0 °C(Predicted)
- 2.1 Refractive index
- 1.595
- 2.1 Flash Point
- 142.3 °C
- 2.1 Precise Quality
- 213.96300
- 2.1 PSA
- 37.30000
- 2.1 logP
- 2.45570
- 2.1 Appearance
- White Powder
- 2.2 Storage
- Room temperature.
- 2.3 Chemical Properties
- Off-white powder 2-BROMO-5-METHYLBENZOIC ACID Preparation Products And Raw materials Raw materials
- 2.4 Color/Form
- White to Off-White
- 2.5 pKa
- 2.92±0.10(Predicted)
- 2.6 Water Solubility
- Chloroform (Slightly), Methanol (Slightly)
- 2.7 StorageTemp
- Sealed in dry,Room Temperature
3. Safety and Handling
- 3.1 Hazard Codes
- Xi,Xn
- 3.1 Risk Statements
- 36/37/38-22
- 3.1 Safety Statements
- 26-36/37/39-37
- 3.1 Hazard Class
- IRRITANT
- 3.1 Hazard Declaration
- H302
- 3.1 RIDADR
- UN 2811 6.1 / PGIII
- 3.1 Caution Statement
- P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
- 3.1 WGK Germany
- 3
- 3.1 Safety
- Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-36/37/39
26:In case of contact with eyes, rinse immediately with plenty
of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face
protection
HazardClass:IRRITANT
Hazard Note:Irritant
- 3.2 Specification
-
Safety Statements:26-36/37/39
26:In case of contact with eyes, rinse immediately with plenty
of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face
protection
5. Synthesis Route
6967-82-4Total: 5 Synthesis Route
7. Other Information
- 7.0 Chemical Properties
- Off-white powder
8. Computational chemical data
- Molecular Weight: 215.04g/mol
- Molecular Formula: C8H7BrO2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 213.96294
- Monoisotopic Mass: 213.96294
- Complexity: 158
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 37.3
- 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
- CACTVS Substructure Key Fingerprint: AAADcYBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABrACAmAAyCIAAAgCIAiDSCAACAAAkAAQIiAEACOgIJjKAFRCAcQAkwAEIm5eIyGCOAgACAAAAgAAEAAQAAAEAAAAAAAAAAA==
9. Question & Answer
-
Background and Overview 2-BROMO-5-METHYLBENZOIC ACID is an important intermediate in pharmaceutical chemistry. It serves as a starting material for the synthesis of anti-tumor drugs and finds applicat..
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11. Realated Product Infomation
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