5-ブロモ-2-メチル安息香酸

5-Bromo-2-methylbenzoic acid

HCID 346004CAS 79669-49-1

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc(Br)cc1C(=O)O
InChIKey: SEENCYZQHCUTSB-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: 5-Bromo-2-methylbenzoic acid
IUPAC: 5-bromo-2-methylbenzoic acid
現地名: 5-ブロモ-2-メチル安息香酸
英語名: 5-Bromo-2-methylbenzoic acid
分子式: C8H7BrO2
分子量: 215.04

名称と別名

5-Bromo-2-methylbenzoic acidDTXSID50323433RefChem:533349DTXCID90274551628-605-079669-49-12-Methyl-5-bromobenzoic acid5-Bromo-o-toluic Acid5-Bromo-2-methyl-benzoic acidMFCD00267350Benzoic acid, 5-bromo-2-methyl-3-bromo-6-methylbenzoic acid

名称をさらに表示

5-ブロモ-2-メチル安息香酸5-ブロモ-2-メチル安息香酸臭化物5‐ブロモ‐2‐メチル安息香酸5-ブロモ-2-メチル安息香酸, 97%5-Bromo-o-toluicacid(COOH=1)5-Bromo-2-methylbenzoic acid 97%5-BROMO-2-METHYLBENZOIC ACID,98%5-Bromo-2-methylbenzoic Acid >5-Bromo-2-methylbenzoic acid ,97%5 - BROMO - 2 - METHYL BENZEIC ACID

AKOS005256248CS-W019672PS-7950B3050Z12555269185-Bromo-2-methyl benzoic acidBCP08460NSC403996

データベース識別子

CAS: 79669-49-1
PubChem CID: 346004
DTXSID: DTXSID50323433
EC Number: 628-605-0
Nikkaji: J1.245.203I

物性

構造計算による物性

XLogP: 2.5
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: 167 · 167-171°C
沸点: 319.4 · 319.4±30.0 °C(Predicted)
比重(密度): 1.599 · 1.599±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 3.48 · 3.48±0.25(Predicted)
色: White to Almost white
InChI: InChI=1S/C8H7BrO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: SEENCYZQHCUTSB-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Br)=CC=C1C
CAS データベース: 79669 · 79669-49-1(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (93%): 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 43 reports by companies from 6 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. 4 (93%)

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: Xi,Xn
safety_code: 26
hazard_class: IRRITANT
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 1 件

使用2-Methyl-5-bromobenzoic acid is used in organic synthesis and pharmaceutical intermediates. It is used in the synthesis of 5-bromo-2-methyl-N-(quinolin-8-yl)benzamide, (5-Bromo-2-methylphenyl)(thiophen-2-yl)-methanone and 2-(5-bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene.