CAS 156454-43-2 5-Bromo-7-methyl-1H-indazole (HCID 1382033)

基本情報

CAS: 156454-43-2
標準SMILES: Cc1cc(Br)cc2cn[nH]c12
InChIKey: OUNQFZFHLJLFAR-UHFFFAOYSA-N
分子式: C8H7BrN2
平均分子量: 211.06 g/mol
単同位体質量: 209.97926

名称と識別子

優先名称: 5-Bromo-7-methyl-1H-indazole
IUPAC: 5-bromo-7-methyl-1H-indazole
現地名: 5-ブロモ-7-メチル-1H-インダゾール
英語名: 5-Bromo-7-methyl-1H-indazole
分子式: C8H7BrN2
分子量: 211.06

名称と別名

5-bromo-7-methyl-1H-indazole156454-43-2DTXSID70362546RefChem:533922DTXCID90313595633-894-11H-Indazole, 5-bromo-7-methyl-MFCD039904845-Bromo-7-methylindazoleMLS000729257SCHEMBL1145088CHEMBL1498775

名称をさらに表示

5-ブロモ-7-メチル-1H-インダゾールTIMTEC-BB SBB0025535-Bromo-7-methyl-1H-5-Bromo-7-methylindazo1e5-Bromo-7-methyl-2H-indazole5-BROMO-7-METHYL-1H-INDAZOLEE5-BROMO-7-METHYL-1H-INDAZOLE (50GMS)

SCHEMBL13884874HMS2737F16CS-M0324SBB002553STK779352AKOS0050723775-Bromo-7-methyl-1H-indazole, 97%AB16895

データベース識別子

CAS: 156454-43-2
PubChem CID: 1382033
DTXSID: DTXSID70362546
ChEMBL: CHEMBL1498775
EC Number: 633-894-1
Nikkaji: J3.080.208J

物性

構造計算による物性

XLogP: 2.6
極性表面積: 28.7 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 151

物理化学的性質

融点: 180 · 180-186 °C
沸点: 346.2 · 346.2±22.0 °C(Predicted)
比重(密度): 1.654 · 1.654±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): 13.13 · 13.13±0.40(Predicted)
InChI: InChI=1S/C8H7BrN2/c1-5-2-7(9)3-6-4-10-11-8(5)6/h2-4H,1H3,(H,10,11)
InChIKey: OUNQFZFHLJLFAR-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(Br)C=C2C)C=N1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (13.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (13.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (13.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 45 reports by companies from 4 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.