Methyl 4-bromo-3-methylbenzoate (HCID 3294148)

名称と識別子

優先名称: Methyl 4-bromo-3-methylbenzoate
IUPAC: methyl 4-bromo-3-methylbenzoate
現地名: 4-ブロモ-3-メチル安息香酸メチル
英語名: Methyl 4-bromo-3-methylbenzoate
分子式: C9H9BrO2
分子量: 229.07

名称と別名

Methyl 4-bromo-3-methylbenzoate148547-19-7DTXSID30391150RefChem:355624DTXCID80342011629-103-4BENZOIC ACID, 4-BROMO-3-METHYL-, METHYL ESTER4-Bromo-3-methylbenzoic Acid Methyl EsterMethyl 4-Bromo-m-toluateMFCD006730144-Bromo-3-methyl-benzoic acid methyl estermethyl 3-methyl-4-bromobenzoate

名称をさらに表示

4-ブロモ-3-メチル安息香酸メチル4-ブロモ-3-メチル安息香酸メチル臭化物4-ブロモ-m-トルイル酸メチル4‐ブロモ‐3‐メチル安息香酸メチル3-メチル-4-ブロモ安息香酸メチルメチル 4-ブロモ-3-メチルベンゾアートMethyl 4-bromo-3-metMethyl 4-bromo-3-methylbemethyl 4-bromo-3-methylbenzoatMethyle4-bromo-3-methylbenzoateMethyl4-Bromo-3-methylbenzoate>Methyl 4-Bromo-3-Methoxynicotinate2-Bromo-5-(methoxycarbonyl)toluene

BCP245644-bromo-3-methyl benzoic acid methyl esterMETHYL4-BROMO-3-METHYLBENZOATEMethyl 4-Bromo-3-Methyl-Benzoate4-Bromo-m-toluic Acid Methyl Ester3-methyl-4-bromobenzoic acid methyl esterSCHEMBL205089methyl-4-bromo-3-methylbenzoate

データベース識別子

CAS: 148547-19-7
PubChem CID: 3294148
DTXSID: DTXSID30391150
EC Number: 629-103-4
Nikkaji: J1.109.143A

物性

構造計算による物性

XLogP: 2.8
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 170

物理化学的性質

融点: 38 · 38-44 °C (lit.)
沸点: 287.4 · 287.4±20.0 °C(Predicted)
比重(密度): 1.433 · 1.433±0.06 g/cm3(Predicted)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: 低融点固体または液体
色: 白から黄色
BRN: 6593534 · 6593534
InChI: InChI=1S/C9H9BrO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3
InChIKey: GTZTYNPAPQKIIR-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Br)C(C)=C1
CAS データベース: 148547 · 148547-19-7(CAS DataBase Reference)

化学的性質

化学的特性Colorless low melting solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

安全データ

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用Methyl 4-bromo-3-methylbenzoate may be used in the preparation of:4-bromo-3-vinylbenzoic acid4-bromo-3-(methylphenyl)methanolmethyl (E)-4-bromo-3-[(phenylmethoxyimino)methyl]benzoateIt may be used as a starting material in the total synthesis of (-)-martinellic acid.

一般的な説明Methyl 4-bromo-3-methylbenzoate, an aromatic ester, undergoes Suzuki coupling with 2-chloroboronic acid to afford the corresponding biaryl.