CAS 13686-51-6 2-Bromo-1-(1-naphthalenyl)ethanone (HCID 3830513)

基本情報

CAS: 13686-51-6
標準SMILES: O=C(CBr)c1cccc2ccccc12
InChIKey: OQLCVXVVASQZLX-UHFFFAOYSA-N
分子式: C12H9BrO
平均分子量: 249.1 g/mol
単同位体質量: 247.98367701

名称と識別子

優先名称: 2-Bromo-1-(1-naphthalenyl)ethanone
IUPAC: 2-bromo-1-naphthalen-1-ylethanone
英語名: 2-BROMO-1-NAPHTHALEN-1-YL-ETHANONE
分子式: C12H9BrO
分子量: 249.1

名称と別名

13686-51-62-bromo-1-(naphthalen-1-yl)ethan-1-one2-bromo-1-(1-naphthalenyl)ethanoneDTXSID001297367RefChem:465840DTXCID201727542853-410-42-bromo-1-(naphthalen-1-yl)ethanone2-bromo-1-naphthalen-1-yl-ethanoneEthanone, 2-bromo-1-(1-naphthalenyl)-2-bromo-1-naphthalen-1-ylethanone2-Bromo-1-(1-naphthyl)ethanone

名称をさらに表示

100655AKOS BBS-00004052BROMO-1-NAPHTHALEN-1-YL-ETHANONE

MFCD07364275CHEMBL320836Ethanone, 2-bromo-1-(naphthalenyl)-2-bromoacetonaphthone2-bromoaceto-1-naphthonebromomethyl 1-naphthyl ketoneSCHEMBL2205892-bromo-1-naphthylethan-1-one

データベース識別子

CAS: 13686-51-6
PubChem CID: 3830513
DTXSID: DTXSID001297367
ChEMBL: CHEMBL320836
EC Number: 853-410-4
Nikkaji: J60.040G

物性

構造計算による物性

XLogP: 3.6
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 214

物理化学的性質

融点: 83 · 83-84 °C
沸点: 176 · 176-178 °C(Press: 3 Torr)
比重(密度): 1.48 · 1.480±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
InChI: InChI=1S/C12H9BrO/c13-8-12(14)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2
InChIKey: OQLCVXVVASQZLX-UHFFFAOYSA-N
SMILES: C(=O)(C1=C2C(C=CC=C2)=CC=C1)CBr

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.