CAS 4335-77-7 (+-)-Cyclohexylphenylglycolic acid (HCID 97700)

名称と識別子

優先名称: (+-)-Cyclohexylphenylglycolic acid
IUPAC: 2-cyclohexyl-2-hydroxy-2-phenylacetic acid
現地名: α-シクロヘキシル-α-ヒドロキシベンゼン酢酸
英語名: 2-Cyclohexylmandelic acid
分子式: C14H18O3
分子量: 234.29

名称と別名

4335-77-7alpha-Cyclohexylmandelic acidCyclohexylphenylglycolic acidHexahydrobenzilic acid(+-)-Cyclohexylphenylglycolic acid2-Cyclohexyl-2-hydroxy-2-phenyl-acetic acidNSC-93969QH762W903UNSC-28945Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-RCC-32DTXSID50863369

名称をさらに表示

2-ヒドロキシ-2-フェニル-2-シクロヘキシル酢酸ヒドロキシフェニルシクロヘキシル酢酸2-フェニル-2-ヒドロキシ-2-シクロヘキシル酢酸α-シクロヘキシル-α-ヒドロキシベンゼン酢酸2-シクロヘキシル-2-ヒドロキシ-2-フェニル酢酸2‐ヒドロキシ‐2‐フェニル‐2‐シクロヘキシル酢酸α-シクロヘキシルマンデル酸２シクロヘキシル２ヒドロキシ２フェニル酢酸α-シクロヘキシル-DL-マンデル酸2-シクロヘキシル-2-フェニルグリコール酸2-シクロヘキシルマンデル酸OXYBUTYNIN RELATED COMPOUND A (フェニルシクロヘキシルグリコール酸)シクロヘキシルマンデル酸シクロヘキシルフェニルグリコール酸Oxybutynin Impurity DOxybutynin Related CoMpound Arcc32kl-007-m1lespedamine-2-hydroxy-phenyLCYCLOHEXYLMANDELICTIMTEC-BB SBB008619hexahydrobenzilicacid2-Cyclohexylmennic acid

RefChem:1049030DTXCID40218304224-380-42-cyclohexyl-2-hydroxy-2-phenylacetic acid2-cyclohexylmandelic acidCyclohexyl-hydroxy-phenyl-acetic acidCyclohexylmandelic acid2-cyclohexyl-2-hydroxy-phenylacetic acid

データベース識別子

CAS: 4335-77-7
PubChem CID: 97700
DTXSID: DTXSID50863369
ChEMBL: CHEMBL1333063
ChEBI: CHEBI:165187
UNII: QH762W903U
EC Number: 224-380-4
Nikkaji: J1.824.762C、J205.717D

物性

構造計算による物性

XLogP: 3
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 17
形式電荷: 0
複雑度: 265

物理化学的性質

融点: 163 °C · 163 °C
沸点: 135 ℃/3mm · 135℃/3mm
比重(密度): 1.206 · 1.206±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · -20°C Freezer
溶解性: Chloroform (Slightly), Methanol (Sparingly)
外見: 個体
酸解離定数(Pka): 3.49 · 3.49±0.25(Predicted)
色: 白色～薄茶色
InChI: 1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)
InChIKey: YTRNSQPXEDGWMR-UHFFFAOYSA-N
SMILES: OC(=O)C(O)(C1CCCCC1)c2ccccc2
CAS データベース: 4335 · 4335-77-7(CAS DataBase Reference)

化学的性質

化学的特性White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (91.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (95.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 45 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.

危険有害性情報

Regulatory InformationStatus: Active Update: 11-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19483

Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)；Eye Dam. 1 (91.1%)；STOT SE 3 (95.6%)

法規制情報

Regulatory InformationStatus: Active Update: 11-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19483

安全データ

wgk: 3
hs_code: 29181990
risk_code: 37/38-41
化審法: (4)-1902
hazard_code: Xi
safety_code: 26-39
hazard_class: IRRITANT
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

用途有機合成原料。

説明This indole alkaloid occurs in the leaves of Lespedeza bicolor var. japonica and, when pure, is a colourless oil. Its MeOH solution, the ultraviolet spectrum exhibits absorption maxima at 223.4, 279 and 291 mJi. The crystalline hydrochloride has m.p. 163-4°C (dec.); the picrate forms long, yellow needles from MeOH, m.p. 160-2°C (dec.) and the styphnate, also yellow needles, has m.p. 170°C (dec.). The structure has been established as 3-(dimethylaminoethyl)-1-methoxyindole.