2,5-Dibromobenzoic acid (HCID 11891)

名称と識別子

優先名称: 2,5-Dibromobenzoic acid
IUPAC: 2,5-dibromobenzoic acid
現地名: 2,5-ジブロモ安息香酸
英語名: 2,5-Dibromobenzoic acid
分子式: C7H4Br2O2
分子量: 279.91

名称と別名

2,5-Dibromobenzoic acid610-71-9BENZOIC ACID, 2,5-DIBROMO-AL6IIX5WZYNSC 190697UNII-AL6IIX5WZYBRN 1868193EINECS 210-234-7SQQKOTVDGCJJKI-UHFFFAOYSA-NSC-190697DTXSID302098624-09-00-01027 (Beilstein Handbook Reference)

名称をさらに表示

2,5-ジブロモ安息香酸2,5-ジブロモ安息香酸, 95%5-DibroMobenzoic acid2,5-dibromo-benzoicaciDapagliflozin Impurity P2,5-DibroMobenyoic, Acid2,5-DibromobenzoicAcid>2,5- twobroMo benzoic acid2,5-Dibromobenzoicacid,95%Dapagliflozin Impurity N15

RefChem:82774DTXCID80132353InChI=1/C7H4Br2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)SQQKOTVDGCJJKI-UHFFFAOYSA-NMFCD00016494SCHEMBL5709062,5-Dibromobenzoic acid, 96%CS-W002104

データベース識別子

CAS: 610-71-9
PubChem CID: 11891
DTXSID: DTXSID30209862
UNII: AL6IIX5WZY
EC Number: 210-234-7
Nikkaji: J73.936G

物性

構造計算による物性

XLogP: 3.7
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: 161

物理化学的性質

融点: 156 · 156-159 °C(lit.)
沸点: 344.6 · 344.6±32.0 °C(Predicted)
比重(密度): 1.9661 · 1.9661 (rough estimate)
屈折率: 1.497 · 1.4970 (estimate)
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): 2.46 · 2.46±0.10(Predicted)
色: White to Yellow to Orange
BRN: 1868193 · 1868193
主な用途: 食品および飲料
InChI: InChI=1S/C7H4Br2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey: SQQKOTVDGCJJKI-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Br)=CC=C1Br
CAS データベース: 610 · 610-71-9(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,5-Dibromobenzoic acid(610-71-9)

化学的性質

化学的特性off-white powder

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 (98%): 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 51 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 (98%)

安全データ

wgk: 3
rtecs: DG6290000
hs_code: 29163990
risk_code: 36/37/38
化審法: (3)-62
hazard_code: Xi,C
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用2,5-Dibromobenzoic Acid is an intermediate used to prepare benzo[c]chromenone and benzo[c]chromene derivatives as estrogen β-receptor-selective agonists in comparison with effusol and estradiol. It is also used in the synthesis of aminopyridine-based c-Jun N-terminal kinase inhibitors with cellular activity and minimal cross-kinase activity.