CAS 877-37-2 2-Bromo-1-(4-chlorophenyl)propan-1-one (HCID 3788219)

基本情報

CAS: 877-37-2
標準SMILES: CC(Br)C(=O)c1ccc(Cl)cc1
InChIKey: SAKMPXRILWVZEG-UHFFFAOYSA-N
分子式: C9H8BrClO
平均分子量: 247.51 g/mol
単同位体質量: 245.94470466

名称と識別子

優先名称: 2-Bromo-1-(4-chlorophenyl)propan-1-one
IUPAC: 2-bromo-1-(4-chlorophenyl)propan-1-one
英語名: 2-bromo-4-chloropropiophenone
分子式: C9H8BrClO
分子量: 247.52

名称と別名

2-bromo-1-(4-chlorophenyl)propan-1-one877-37-22-bromo-1-(4-chlorophenyl)-1-propanoneDTXSID50396420RefChem:465954DTXCID90347279814-935-41-Propanone,2-bromo-1-(4-chlorophenyl)-2-bromo-4'-chloropropiophenone2-Bromo-1-(4-chloro-phenyl)-propan-1-oneMFCD00018687AMQ3Z6C54F

名称をさらに表示

BCPPBupropion Impurity 322-bromo-4 '-chloroacetone2-bromo-4-chloropropiophenone1-Propanone, 2-bromo-1-(4-chlorophenyl)-(2R)-2-bromo-1-(4-chlorophenyl)propan-1-one2-Bromo-1-(4-chloro-phenyl)-propan-1-one, 2-Бром-1-(4-хлорфенил)-пропан-1-он, 2-bromo-4'-chloropropiophenone

SCHEMBL6345484'-chloro-2-bromopropiophenoneSAKMPXRILWVZEG-UHFFFAOYSA-Nalpha-bromo-4'-chloropropiophenoneSTK208501AKOS000118638AKOS016050184HY-W045376

データベース識別子

CAS: 877-37-2
PubChem CID: 3788219
DTXSID: DTXSID50396420
UNII: AMQ3Z6C54F
EC Number: 814-935-4
Nikkaji: J1.882.241E

物性

構造計算による物性

XLogP: 3.4
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: 12
形式電荷: 0
複雑度: 164

実験および物理化学的性質

DrugsDEA NFLIS-Drug Category -> Synthetic Cathinones

物理化学的性質

融点: 77 · 77-79 °C(Solv: ligroine (8032-32-4))
沸点: 296.7 · 296.7±15.0 °C(Predicted)
比重(密度): 1.518 · 1.518±0.06 g/cm3(Predicted)
溶解性: Chloroform (Slightly), Methanol (Slightly)
外見: Solid
色: Off-White to Pale Beige
InChI: InChI=1S/C9H8BrClO/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6H,1H3
InChIKey: SAKMPXRILWVZEG-UHFFFAOYSA-N
SMILES: C(C1=CC=C(Cl)C=C1)(=O)C(Br)C

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 2 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 (100%)

安全データ

hs_code: 2914790090

化学と産業

応用分野

使用2-bromo-4-chloropropiophenone can be used as an intermediate in organic synthesis, mainly used in laboratory research and development and chemical production processes.