1-Bromo-4-methoxy-2-methylbenzene (HCID 117915)

名称と識別子

優先名称: 1-Bromo-4-methoxy-2-methylbenzene
IUPAC: 1-bromo-4-methoxy-2-methylbenzene
現地名: 2-ブロモ-5-メトキシトルエン
英語名: 2-Bromo-5-methoxytoluene
分子式: C8H9BrO
分子量: 201.06

名称と別名

27060-75-94-Bromo-3-methylanisole1-bromo-4-methoxy-2-methylbenzene2-Bromo-5-methoxytolueneBenzene, 1-bromo-4-methoxy-2-methyl-1-BROMO-2-METHYL-4-METHOXYBENZENEDTXSID1029338BLZNSXFQRKVFRP-UHFFFAOYSA-OKR329132JJ32.078ADTXCID609338ANISOLE, 4-BROMO-3-METHYL-

名称をさらに表示

2-ブロモ-5-メトキシトルエン1-メトキシ-3-メチル-4-ブロモベンゼン1-ブロモ-4-メトキシ-2-メチルベンゼン4-ブロモ-3-メチルアニソール3-メチル-4-ブロモアニソールメチル(3-メチル-4-ブロモフェニル)エーテル2-メチル-4-メトキシフェニルブロミド1-ブロモ-2-メチル-4-メトキシベンゼン2‐ブロモ‐5‐メトキシトルエン4-ブロモ-3-メチルアニソール, 97%4-メトキシ-2-メチルフェニルブロミド2-Bromo-4-methoxy-1-methylbenzene4-Bromo-3-methylanis3-Methyl-4-bromoanisole4-BroMo-3-Met hy1-ani sole4-BROMO-3-METHYLANISOLE 95%2-Bromo-5-methoxytoluene 98%2-Bromo-5-methoxytoluene,97%

RefChem:430657678-025-7InChI=1/C8H9BrO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3MFCD000606871-bromo-4-methoxy-2-methyl-benzene2-bromo-5-methoxy tolueneSCHEMBL838442AKOS000185073

データベース識別子

CAS: 27060-75-9
PubChem CID: 117915
DTXSID: DTXSID1029338
ChEMBL: CHEMBL3188545
UNII: OKR329132J
EC Number: 678-025-7
Nikkaji: J32.078A

物性

構造計算による物性

XLogP: 2.6
極性表面積: 9.2 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 105

物理化学的性質

融点: 16.5 °C · 16.5 °C
沸点: 111 · 111-112 °C15 mm Hg(lit.)
比重(密度): 1.424 g/mL · 1.424 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.561(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 水: 可溶性 (部分的に混和性) (lit.)
外見: 液体
比重: 1.424 · 1.424
色: 無色透明～微黄色透明
水溶解度: water: soluble (Partially miscible)(lit.)
凝固点: 12 to · 12.0 to 16.0 ℃
BRN: 1933865 · 1933865
InChI: 1S/C8H9BrO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3
InChIKey: BLZNSXFQRKVFRP-UHFFFAOYSA-N
SMILES: COc1ccc(Br)c(C)c1
CAS データベース: 27060 · 27060-75-9(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Bromo-5-methoxytoluene(27060-75-9)
EPAの化学物質情報: 2 · 2-Bromo-5-methoxytoluene (27060-75-9)

化学的性質

化学的特性colorless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Benzene, 1-bromo-4-methoxy-2-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (25%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29093090
化審法: (3)-4228
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationBenzene, 1-bromo-4-methoxy-2-methyl-: ACTIVE

応用分野 · 2 件

用途有機合成原料。

使用2-bromo-5-methoxytoluene could be used to syntheis 4-bromo-3-(bromomethyl)anisole. In specifically, to a CCl4 solution (125 mL) of 2-bromo-5-methoxytoluene (0.050 mol) and NBS (0.055 mol) was added AIBN (0.001 mol), and the mixture was stirred at 80 °C for 18 h. The mixture was diluted with hexane before filtration through a Celite pad. Evaporation of the solvent and washing the residue with ethyl acetate gave 4-bromo-3-(bromomethyl)anisole.