2-ブロモ-6-メチル安息香酸

2-Bromo-6-methylbenzoic acid

HCID 2735589CAS 90259-31-7

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cccc(Br)c1C(=O)O
InChIKey: ICXBPDJQFPIBSS-UHFFFAOYSA-N
分子式: C8H7BrO2
平均分子量: 215.04 g/mol
単同位体質量: 213.96294156

名称と識別子

優先名称: 2-Bromo-6-methylbenzoic acid
IUPAC: 2-bromo-6-methylbenzoic acid
現地名: 2-ブロモ-6-メチル安息香酸
英語名: 2-Bromo-6-methylbenzoic acid
分子式: C8H7BrO2
分子量: 215.04

名称と別名

2-Bromo-6-methylbenzoic acid90259-31-7DTXSID80370814RefChem:257488DTXCID00321848626-749-92-bromo-6-methyl-benzoic AcidMFCD01310788Benzoic acid, 2-bromo-6-methyl-6-bromo-2-methylbenzoic acid6-Bromo-o-toluic acid2-Bromo-6-methylbenzoicacid

名称をさらに表示

2-ブロモ-6-メチル安息香酸6-ブロモ-o-トルイル酸2-ブロモ-6-メチル安息香酸, 98%2-Bromo-6-methylbenzoic Acid >3-Bromo-2-carboxytoluene, 6-Bromo-o-toluic acid

SCHEMBL6974532-Bromo-6-methylbenzoic acid, 96%AKOS005254436CS-W007644PS-7947SB39740SY024836B4097

データベース識別子

CAS: 90259-31-7
PubChem CID: 2735589
DTXSID: DTXSID80370814
EC Number: 626-749-9
Nikkaji: J1.245.205E

物性

構造計算による物性

XLogP: 2.4
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 158

物理化学的性質

融点: 108 · 108-112 °C
沸点: 307 · 307.0±30.0 °C(Predicted)
比重(密度): 1.599 · 1.599±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 2.56 · 2.56±0.31(Predicted)
色: White to Light yellow
BRN: 2614094 · 2614094
InChI: InChI=1S/C8H7BrO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: ICXBPDJQFPIBSS-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(C)C=CC=C1Br
CAS データベース: 90259 · 90259-31-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (87%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (87%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29163990
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36/37/39-37
hazard_class: IRRITANT
packing_group: Ⅲ

化学と産業

応用分野 · 1 件

説明2-Bromo-6-methylbenzoic acid is a fine white powder used as an intermediate in synthesizing pharmaceuticals, agrochemicals, and dyes. It can also be used as a building block for organic compounds in academic research. The product should be stored in a cool, dry place away from heat or ignition sources.