2-ブロモ-4-クロロ安息香酸

2-Bromo-4-chlorobenzoic acid

HCID 33126CAS 936-08-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccc(Cl)cc1Br
InChIKey: USMQLFCVCDEXAK-UHFFFAOYSA-N
分子式: C7H4BrClO2
平均分子量: 235.46 g/mol
単同位体質量: 233.90832

名称と識別子

優先名称: 2-Bromo-4-chlorobenzoic acid
IUPAC: 2-bromo-4-chlorobenzoic acid
現地名: 2-ブロモ-4-クロロ安息香酸
英語名: 2-Bromo-4-chlorobenzoic acid
分子式: C7H4BrClO2
分子量: 235.46

名称と別名

2-Bromo-4-chlorobenzoic acid936-08-3DTXSID00275019RefChem:466499DTXCID20226467627-328-22-bromo-4-chloro-benzoic AcidMFCD00672930SCHEMBL3951892-Bromo-4-chlorobenzoic acid, 97%AKOS005215803CS-W002662

名称をさらに表示

2-ブロモ-4-クロロ安息香酸2-ブロモ-4-クロロ安息香酸, 97%2-BroMo-4-chlorobenzDapagliflozin Impurity 512-Bromo-4-chlorobenzoicaciDapagliflozin Impurity 1592-BroM-4-chlorobenzoic acid2-Bromo-4-chlorobenzoic Acid >2-Bromo-4-chlorobenzoic acid (ACI)

PB48319SY016936Z12691654492-bromo-4-chlorobenzoic acid/4-bromo-2-chlorobenzoic acid2-Bromo-4-chlorobenzoicacidBenzoic acid, 2-bromo-4-chloro-4-bromo-2-chlorobenzoic acid/2-bromo-4-chlorobenzoic acid4-chloro-2-bromobenzoic acid

データベース識別子

CAS: 936-08-3
PubChem CID: 33126
DTXSID: DTXSID00275019
EC Number: 627-328-2
Nikkaji: J2.316.321G

物性

構造計算による物性

XLogP: 2.9
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: 163

物理化学的性質

融点: 157 · 157-161 °C
沸点: 326.5 · 326.5±27.0 °C(Predicted)
比重(密度): 1.809 · 1.809±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 2.62 · 2.62±0.10(Predicted)
外見: 個体
色: White to Light yellow
InChI: InChI=1S/C7H4BrClO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: USMQLFCVCDEXAK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Cl)C=C1Br
CAS データベース: 936 · 936-08-3(CAS DataBase Reference)

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

Danger

H301 (93.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (91.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 8 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 CategoriesAcute Tox. 3 (93.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)；Aquatic Acute 1 (91.1%)

安全データ

wgk: 3
ridadr: UN 2928
hs_code: 2916399090
risk_code: 36/37/38-50-34-22
hazard_code: Xi,N,C,Xn
hazard_note: Irritant
safety_code: 26-36/37/39-61-45
hazard_class: 6.1
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1Eye 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