화학 백과사전 / Organic Intermediate / Pharmaceutical Intermediates / Agrochemical Intermediates

2-메틸기~5-메틸산

CAS：79669-49-1
MW:215.046
MF：C8H7BrO2

5-Bromo-2-methylbenzoic acid, with the chemical formula C8H7BrO2 and CAS registry number 79669-49-1, is a compound known for its applications in organic synthesis. 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 and agrochemicals. 5-Bromo-2-methylbenzoic acid can undergo various chemical reactions, such as esterification and amidation, to introduce different functional groups into the molecule. It is also used as a starting material for the preparation of other compounds, including dyes and pigments. Overall, 5-Bromo-2-methylbenzoic acid plays a crucial role in the development of new chemical entities and has a wide range of applications in the field of organic chemistry.

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이름 및 식별자
성질
MSDS 정보
NMR 스펙트럼
화학 데이터 계산
관련 문제
실제 제품 정보

1. 이름 및 식별자

1.1 제품명: 2-메틸기~5-메틸산

1.2 동의어: 2,3,4,6-tetrakis-O-triMethylsilyl-D-guluconolactone; 5 - broMine - 2 - Methyl benzoic acid; 5-BROMO-2-METHYLBENZOIC ACID; 5-Bromo-o-toluic Acid; 5-Bromo-o-toluic acid, 4-Bromo-2-carboxytoluene;

1.3 CAS No.: 79669-49-1

1.4 CID: 346004

1.5 EINECS 번호: 1308068-626-2

1.6 분자식: C8H7BrO2

1.7 Inchi: InChI=1S/C8H7BrO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)

1.8 InchiKey: SEENCYZQHCUTSB-UHFFFAOYSA-N

1.9 교회법에 의거 한 SMILES: CC1=C(C=C(C=C1)Br)C(=O)O

1.10 이성질체 SMILES: CC1=C(C=C(C=C1)Br)C(=O)O

2. 성질

2.1 pKa: 3.48±0.25(Predicted)

3. MSDS 정보

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

모두 보기

4. NMR 스펙트럼

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

5. 합성 선형

79669-49-1Total: 10 합성 선형

87-41-2 191 공급자

79669-49-1 148 공급자

118-90-1 206 공급자

79669-49-1 148 공급자

모두 보기

6. 전구체 및 제품

업스트림 제품:

7697-26-9

7439-89-6

939-83-3

31543-75-6

50670-64-9

7732-18-5

87-41-2

156001-51-3

118-90-1

다운스트림 제품:

854633-21-9

79669-50-4

567-61-3

106-38-7

258886-04-3

107650-20-4

578-22-3

90326-54-8

21900-41-4

79670-17-0

7. 화학 데이터 계산

Molecular Weight：215.046g/mol
Molecular Formula：C₈H₇BrO₂
Compound Is Canonicalized：True
Exact Mass：2.5
XLogP3-AA：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：AAADcYBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABrACAmAAyCIAAAgCIAiDSCAACAAAkAAQIiAEACOgIJjKAFRCAcQAkwAEIm5eIyKCOggAAEAAQAAAEAAAgACAAAAAAAAAAAA==

8. Toltal 139 공급자 자세히 보기

Hangzhou Dingyan Chem Co.,Ltd

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Tel: Update Time:2024/11/15

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5-Bromo-2-methylbenzoic acid Low price and high purity

Weifang Xingbei International Trade Co., Ltd

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Tel: Update Time:2024/11/15

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5-Bromo-2-methylbenzoic acid CAS 79669-49-1

Wuhan Fortuna Chemical Co., Ltd.

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Tel: Update Time:2024/08/08

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Factory Supply 5-Bromo-2-Methylbenzoic Acid

Amitychem Corporation

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Tel: Update Time:2023/06/28

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Wuhan Circle Star Chem-medical Technology Co.,Ltd

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Tel: Update Time:2024/11/15

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9. 관련 문제

: What are the applications of 5-Bromo-2-methylbenzoic acid?5-Bromo-2-methylbenzoic acid, also known as 5-Bromo-2-methylbenzoic acid, is a grayish-white solid at room temperature and pressure. It is commonly used as an organic synthesis and pharmaceutical chem..; What is 5-Bromo-2-methylbenzoic acid and is its yield high? 5-Bromo-2-methylbenzoic acid is a pharmaceutical intermediate that has proven to be effective in treating various medications. It holds significant importance for individuals with high blood sugar or..; What is the synthesis and application of 5-Bromo-2-methylbenzoic acid?Background and Overview[1] 5-Bromo-2-methylbenzoic acid is a pharmaceutical intermediate that can be obtained by brominating 2-methylbenzoic acid. It has been reported in the literature that it can be..; What is the chemical structure and properties of 5-Bromo-2-methylbenzoic acid?[Background and Overview][1][2] 5-Bromo-2-methylbenzoic acid CAS number 79669-49-1, chemical formula C8H7BrO2N, molecular weight 215.04400, Chinese alias: 5-bromo-2-methylbenzoic acid; 5-bromo-2-methy..

10. 실제 제품 정보