3D Mol Similar

5-ブロモ-2-メチル安息香酸

: IUPAC名称：5-bromo-2-methylbenzoic acid; CAS登録番号: 79669-49-1; 分子量：215.04

見積りを送ります

1. 名前と識別子

: 1.1 商品名; 5-ブロモ-2-メチル安息香酸; 1.2 同義語; 5-BROMO-2-METHYLBENZOIC ACID,98%5-Bromo-2-methylbenzoic acid ,97%2,3,4,6-tetrakis-O-triMethylsilyl-D-guluconolactone5-Bromo-o-toluic acid, 4-Bromo-2-carboxytoluene5 – broMine – 2 – Methyl benzoic acid5-Bromo-2-methylbenzoic acid 97%5-Bromo-2-methylbenzoic acid≥ 99% (HPLC)5-BROMO-2-METHYLBENZOIC ACID

1.3 CAS登録番号: 79669-49-1

1.4 CID: 346004

1.5 EINECS番号: 1308068-626-2

1.6 分子式: C8H7BrO2 (isomer)

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 標準的な SMILES: CC1=C(C=C(C=C1)Br)C(=O)O

1.10 異性体 SMILES: CC1=C(C=C(C=C1)Br)C(=O)O

2. 性質

2.1 密度: 1.599

2.2 融点: 167-171°C

2.3 沸騰点: 319.4 °C at 760 mmHg

2.4 屈折率: 1.595

2.5 よび点: 147 °C

2.6 PSA: 37.30000

2.7 logP: 2.45570

2.8 pKa: 3.48±0.25(Predicted)

3. セキュリティと処理

3.1 ハザードコード: Xi、Xn

3.2 Rフレーズ: 22-36/37/38

3.3 Sフレーズ: 26

3.4 危険カテゴリ: IRRITANT

3.5 危険性の説明: H302-H315-H319-H335

3.6 RIDADR: UN 2811 6.1 / PG 3

3.7 WGKドイツ: 3

3.8 安全と危険

ハザードコード	Xi、Xn
Rフレーズ	22-36/37/38
Sフレーズ	26
RIDADR	UN 2811 6.1 / PG 3
ストレージクラス	IRRITANT
パッキンググループ	Ⅲ

4. MSDS情報

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

すべてを表示

5. NMR スペクトル

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

6. 合成路線

79669-49-1Total: 10 合成路線

87-41-2 191 しいれ業者

79669-49-1 148 しいれ業者

文献:
Justus Liebigs Annalen der Chemie, , vol. 239, p. 84 Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, , vol. 106, p. 949
産出: null

118-90-1 206 しいれ業者

79669-49-1 148 しいれ業者

文献:
HADIDA RUAH, SARA S.; Miller, Mark; Zhou, Jinglan; Bear, Brian; Grootenhuis, Peter Patent: US2009/143381 A1, 2009 ; Location in patent: Page/Page column 55 ;
産出: ~19%

939-83-3 42 しいれ業者

79669-49-1 148 しいれ業者

文献:
Justus Liebigs Annalen der Chemie, , vol. 546, p. 277,291
産出: null

すべてを表示

7. 前駆体と製品

上位製品:

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

下流製品 :

854633-21-9

1030825-20-7

220514-28-3

567-61-3

99548-54-6

578-22-3

90326-54-8

21900-41-4

612833-45-1

79669-50-4

1132832-75-7

19725-82-7

1000342-11-9

359629-91-7

333361-13-0

106-38-7

258886-04-3

107650-20-4

79670-17-0

675109-26-9

すべてを表示

8. 計算化学データ

分子: 215.046g/mol
分子式: C₈H₇BrO₂
Compound Is Canonicalized: True
XLogP3-AA: 2.5
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: AAADcYBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABrACAmAAyCIAAAgCIAiDSCAACAAAkAAQIiAEACOgIJjKAFRCAcQAkwAEIm5eIyKCOggAAEAAQAAAEAAAgACAAAAAAAAAAAA==

9. 質問と答え

What are the applications of 5-Bromo-2-methylbenzoic acid? Jan 10 2023
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? Nov 19 2021
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? Jul 13 2021
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? Oct 21 2020
[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..

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