CAS 345965-52-8 1-(4-Bromophenyl)cyclopropane-1-carboxylic acid (HCID 16227966)

基本情報

CAS: 345965-52-8
標準SMILES: O=C(O)C1(c2ccc(Br)cc2)CC1
InChIKey: BYJIXWOWTNEVFO-UHFFFAOYSA-N
分子式: C10H9BrO2
平均分子量: 241.08 g/mol
単同位体質量: 239.97859163

名称と識別子

優先名称: 1-(4-Bromophenyl)cyclopropane-1-carboxylic acid
IUPAC: 1-(4-bromophenyl)cyclopropane-1-carboxylic acid
現地名: 1-(4-ブロモフェニル)シクロプロパン-1-カルボン酸
英語名: 1-(4-Bromophenyl)cyclopropanecarboxylic acid
分子式: C10H9BrO2
分子量: 241.08

名称と別名

345965-52-81-(4-BROMOPHENYL)CYCLOPROPANE-1-CARBOXYLIC ACIDDTXSID10585479RefChem:224923DTXCID10536244814-768-71-(4-Bromophenyl)cyclopropanecarboxylic acidMFCD07374439CYCLOPROPANECARBOXYLIC ACID, 1-(4-BROMOPHENYL)-1-(4-Bromo-phenyl)-cyclopropanecarboxylic acid1-(4-Bromophenyl)-cyclopropane carboxylic acid1-(4-BROMOPHENYL)-1-CYCLOPROPANECARBOXYLIC ACID

名称をさらに表示

1-(4-ブロモフェニル)シクロプロパン-1-カルボン酸1-(4-ブロモフェニル)シクロプロパンカルボン酸EOS-60374CAS:345965-52-8345965-52-8, MFCD07374439

1-(4-Bromophenyl)cyclopropaneCarboxylicacid1-(4-Bromophenyl)-cyclopropanecarboxylic acid1-(4-Bromophenyl)cyclopropane Carboxylic acidSCHEMBL2221orb3031722BYJIXWOWTNEVFO-UHFFFAOYSA-NFL0044SBB053452

データベース識別子

CAS: 345965-52-8
PubChem CID: 16227966
DTXSID: DTXSID10585479
EC Number: 814-768-7

物性

構造計算による物性

XLogP: 2.4
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: 2
重原子数: 13
形式電荷: 0
複雑度: 215

物理化学的性質

融点: 160 · 160-165°
沸点: 354.3 · 354.3±35.0 °C(Predicted)
比重(密度): 1.67 · 1.670±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): 4.14 · 4.14±0.20(Predicted)
InChI: InChI=1S/C10H9BrO2/c11-8-3-1-7(2-4-8)10(5-6-10)9(12)13/h1-4H,5-6H2,(H,12,13)
InChIKey: BYJIXWOWTNEVFO-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(Br)C=C2)(C(O)=O)CC1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.