CAS 187872-11-3 5-Bromo-6-methoxy-1-indanone (HCID 22278718)

基本情報

CAS: 187872-11-3
標準SMILES: COc1cc2c(cc1Br)CCC2=O
InChIKey: UOPZFPWKIZTDRV-UHFFFAOYSA-N
分子式: C10H9BrO2
平均分子量: 241.08 g/mol
単同位体質量: 239.97859

名称と識別子

優先名称: 5-Bromo-6-methoxy-1-indanone
IUPAC: 5-bromo-6-methoxy-2,3-dihydroinden-1-one
現地名: 5-ブロモ-6-メトキシ-1-インダノン
英語名: 5-broMo-6-Methoxy-1-indanone
分子式: C10H9BrO2
分子量: 241.08

名称と別名

5-Bromo-6-methoxy-1-indanoneRefChem:533854683-598-1187872-11-35-Bromo-6-methoxy-2,3-dihydro-1H-inden-1-one5-BROMO-6-METHOXY-2,3-DIHYDROINDEN-1-ONE1H-Inden-1-one, 5-bromo-2,3-dihydro-6-methoxy-MFCD110440625-bromo-6-methoxyindan-1-one5-bromo-6-methoxy-indan-1-oneSCHEMBL1561740DTXSID00624240

名称をさらに表示

5-ブロモ-6-メトキシ-1-インダノン5-Bromo-6-methoxy-1-indanone 97%1H-?Inden-?1-?one, 5-?bromo-?2,?3-?dihydro-?6-?methoxy-

UOPZFPWKIZTDRV-UHFFFAOYSA-NAKOS0221862505-Bromo-6-methoxy-1-indanone, 97%AS-48712SY240028CS-0128204F52786F450202

データベース識別子

CAS: 187872-11-3
PubChem CID: 22278718
DTXSID: DTXSID00624240
EC Number: 683-598-1

物性

構造計算による物性

XLogP: 2.3
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 217

物理化学的性質

融点: 150 · 150-155°C
沸点: 351.4 · 351.4±42.0 °C(Predicted)
比重(密度): 1.553 · 1.553±0.06 g/cm3(Predicted)
貯蔵温度: Store at room temperature
外見: solid
InChI: 1S/C10H9BrO2/c1-13-10-5-7-6(4-8(10)11)2-3-9(7)12/h4-5H,2-3H2,1H3
InChIKey: UOPZFPWKIZTDRV-UHFFFAOYSA-N
SMILES: COc1cc2C(=O)CCc2cc1Br

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.；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.