2-Bromo-3-methylbenzoic acid
- Iupac Name：2-bromo-3-methylbenzoic acid
- CAS No.: 53663-39-1
- Molecular Weight：215.046
- Modify Date.: 2022-11-23 22:58
- Introduction:
2-Bromo-3-methylbenzoic acid, with the chemical formula C8H7BrO2 and CAS registry number 53663-39-1, 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 organic synthesis, offering a versatile platform for the introduction of the 2-bromo-3-methylbenzoic acid moiety into different molecules. 2-Bromo-3-methylbenzoic acid is also used as a starting material for the synthesis of pharmaceuticals and agrochemicals. It is important to handle this compound with care, as it may cause irritation to the skin, eyes, and respiratory system. Overall, 2-Bromo-3-methylbenzoic acid is a valuable compound in the field of chemistry, with a wide range of applications.
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1. Names and Identifiers
- 1.1 Name
- 2-Bromo-3-methylbenzoic acid
- 1.2 Synonyms
2-Bromo-3-carboxytoluene 2-Bromo-3-methyl 2-Bromo-3-methylbenz 2-BROMO-3-METHYLBENZOIC ACID 2-Bromo-m-toluic acid 2-Bromo-m-toluic acid (COOH=1) 3-methyl-2-bromobenzoic acid Benzoic acid, 2-bromo-3-methyl- m-Toluic acid, 2-bromo-
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- 1.3 CAS No.
- 53663-39-1
- 1.4 CID
- 2735588
- 1.5 EINECS(EC#)
- 611-027-8
- 1.6 Molecular Formula
- C8H7BrO2 (isomer)
- 1.7 Inchi
- InChI=1S/C8H7BrO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)
- 1.8 InChIkey
- LSRTWJCYIWGKCQ-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC1=C(C(=CC=C1)C(=O)O)Br
- 1.10 Isomers Smiles
- CC1=C(C(=CC=C1)C(=O)O)Br
2. Properties
- 2.1 Density
- 1.599
- 2.1 Melting point
- 135-138℃
- 2.1 Boiling point
- 308.3°Cat760mmHg
- 2.1 Refractive index
- 1.595
- 2.1 Flash Point
- 140.2°C
- 2.1 Precise Quality
- 213.96300
- 2.1 PSA
- 37.30000
- 2.1 logP
- 2.45570
- 2.1 Appearance
- Off-white Powder
- 2.2 Storage
- Ambient temperatures.
- 2.3 Chemical Properties
- Off-white powder 2-Bromo-3-methylbenzoic acid Preparation Products And Raw materials Raw materials
- 2.4 Color/Form
- Off-white
- 2.5 pKa
- 2.92±0.10(Predicted)
- 2.6 StorageTemp
- Sealed in dry,Room Temperature
3. Safety and Handling
- 3.1 Hazard Codes
- Xi
- 3.1 Risk Statements
- 36/37/38
- 3.1 Safety Statements
- S22;S24/25
- 3.1 Hazard Class
- IRRITANT
- 3.1 Hazard Declaration
- H315
- 3.1 RIDADR
- NONH for all modes of transport
- 3.1 Caution Statement
- P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, 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:22-24/25
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
WGK Germany:3
HazardClass:IRRITANT
- 3.2 Specification
-
Off-white powder
Safety Statements:22-24/25
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
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
6. Synthesis Route
53663-39-1Total: 5 Synthesis Route
8. Computational chemical data
- Molecular Weight: 215.046g/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: AAADcYBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABrACAmAAyCIAAAgCIAiDSCAACAAAkAAQIiAEACOgIJjKAFRCAcQAkwAEIm5eIyGCOAAACAAAAgAAAAAQAAAEAAAAAAAAAAA==
9. Question & Answer
-
To have a tertiary carbon one of the carbons is bonded to three other carbons . H2C-CHBr-CHCH3-CH2 Labeling the carbons from left to right #3 is tertiary # 1 carbon has only one carbon bond, #2 carbon..
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