4-(4-クロロフェニル)シクロヘキサンカルボン酸塩化物

4-(4-Chlorophenyl)cyclohexane-1-carboxylic acid

HCID 2735792CAS 1346600-43-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)C1CCC(c2ccc(Cl)cc2)CC1
InChIKey: NXXDIEYTMQYWJU-UHFFFAOYSA-N
分子式: C13H15ClO2
平均分子量: 238.71 g/mol
単同位体質量: 238.0760574

概要

See other relationships...

名称と識別子

優先名称: 4-(4-Chlorophenyl)cyclohexane-1-carboxylic acid
IUPAC: 4-(4-chlorophenyl)cyclohexane-1-carboxylic acid
現地名: 4-(4-クロロフェニル)シクロヘキサンカルボン酸塩化物
英語名: 4-(4-Chlorophenyl)cyclohexanecarboxylic acid
分子式: C13H15ClO2
分子量: 238.71

名称と別名

4-(4-Chlorophenyl)cyclohexanecarboxylic acid4-(4-chlorophenyl)cyclohexane-1-carboxylic AcidRefChem:514104827-166-449708-81-895233-37-7trans-4-(4-Chlorophenyl)cyclohexanecarboxylic acid1346600-43-8cis-4-(4-Chlorophenyl)cyclohexanecarboxylic AcidCyclohexanecarboxylic acid, 4-(4-chlorophenyl)-, trans-Cyclohexanecarboxylic acid, 4-(4-chlorophenyl)-(E)-4-(4-chlorophenyl)cyclohexanecarboxylic acid

名称をさらに表示

4-(4-クロロフェニル)シクロヘキサンカルボン酸塩化物TRANS-4-(4-クロロフェニル)シクロヘキサンカルボン酸(1r,4r)-4-(4-Chlorophenyl)cyclohexanecarboxylic acidAtovaquone Impurity 8Atovaquone Impurity 2Atovaquone Impurity 194-(4-Chlorophenyl)cyclohexanecarboxylic4-(4-CHLOROPHENYL)CYCLOHENXANECARBOXYLICACIDTRANS-4-(4-CHLOROPHENYL)CYCLOHEXANECARBOXYLIC4-(CHLOROPHENYL) CYCLOHEXANE-1-CARBOXYLIC ACID

MFCD00665919MFCD06797626trans-4-(4-Chlorophenyl)cyclohexane-1-carboxylic acid(1r,4r)-4-(4-chlorophenyl)cyclohexane-1-carboxylic acidtrans-4-(p-Chlorophenyl)cyclohexanecarboxylic acidtrans-?4-?(4-?Chlorophenyl)?cyclohexanecarboxyli?c Acid4-(4-CHLOROPHENYL)CYCLOHEXANE CARBOXYLIC ACIDH7K9WUV7GP

データベース識別子

CAS: 1346600-43-8、49708-81-8、95233-37-7
PubChem CID: 2735792
DTXSID: DTXSID201370757
UNII: 925WLS25HD、H7K9WUV7GP
EC Number: 406-380-8、827-166-4
Nikkaji: J561.855J

物性

構造計算による物性

XLogP: 3.7
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: 16
形式電荷: 0
複雑度: 238

物理化学的性質

融点: 252 · 252-254 °C
沸点: 387.1 · 387.1±42.0 °C(Predicted)
比重(密度): 1.225 · 1.225±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム (マイルド、超音波処理)、DMSO (マイルド)、メタノール (マイルド、超音波処理)
酸解離定数(Pka): 4.8 · 4.80±0.10(Predicted)
外見: 個体
色: ホワイトからオフホワイト
InChI: InChI=1S/C13H15ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h5-9,11H,1-4H2,(H,15,16)/t9-,11-
InChIKey: NXXDIEYTMQYWJU-HOMQSWHASA-N
SMILES: [C@@H]1(C(O)=O)CC[C@@H](C2=CC=C(Cl)C=C2)CC1

化学的性質

化学的特性off-white powder

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P391, 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.

Warning

H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

危険有害性情報

Regulatory InformationStatus: Cease Manufacture Update: 19-04-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/12674

Hazard Classes and Categories · 2 件

STOT RE 2 (100%)

Skin Irrit. 2 (50%)

安全データ

hs_code: 2925290090

化学と産業

応用分野

使用trans-4-(4-Chlorophenyl)cyclohexanecarboxylic Acid is an impurity of Atovaquone (A793500), which is a hydroxynaphthoquinone derivative that inhibits mitochondrial electron transport and possess antipneumocystic activity.