1-フェニル-1-シクロヘキサノール

1-Phenylcyclohexanol

HCID 15319CAS 1589-60-2

部分構造検索類似構造を探す

基本情報

標準SMILES: OC1(c2ccccc2)CCCCC1
InChIKey: DTTDXHDYTWQDCS-UHFFFAOYSA-N
分子式: C12H16O
平均分子量: 176.25 g/mol
単同位体質量: 176.12011513

名称と識別子

優先名称: 1-Phenylcyclohexanol
IUPAC: 1-phenylcyclohexan-1-ol
現地名: 1-フェニル-1-シクロヘキサノール
英語名: 1-Phenylcyclohexanol
分子式: C12H16O
分子量: 176.25

名称と別名

1-Phenylcyclohexanol1589-60-2CYCLOHEXANOL, 1-PHENYL-1-Phenyl-1-cyclohexanol1-Phenylcyclohexanol-1BRN 1818360EINECS 216-456-0NSC 21999Benzene, cyclohex-1-yl-1-ol-AI3-13205DTXSID801665374-06-00-03908 (Beilstein Handbook Reference)

名称をさらに表示

1-フェニルシクロヘキサノール1-フェニル-1-シクロヘキサノール1-フェニルシクロヘキシルアルコール1-ヒドロキシ-1-フェニルシクロヘキサン1-フェニルシクロヘキサン-1-オール1-phenyl-cyclohexano1-phenylcyclohexylol1-PhenyylcyclohexanolCyclohexanol,1-phenyl-

RefChem:76986DTXCID4089028216-456-0DTTDXHDYTWQDCS-UHFFFAOYSA-N1-phenylcyclohexan-1-olMFCD000213938WL3HZ5FB31-phenyl-cyclohexanol

データベース識別子

CAS: 1589-60-2
PubChem CID: 15319
DTXSID: DTXSID80166537
UNII: 8WL3HZ5FB3
EC Number: 216-456-0
Nikkaji: J80.251D

物性

構造計算による物性

XLogP: 2.6
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 153

物理化学的性質

融点: 58 · 58-62 °C
沸点: 153 °C · 153 °C (20 mmHg)
比重(密度): 1.035 · 1.0350
屈折率: 1.5415 · 1.5415 (estimate)
闪点: 153 °C/20mm · 153°C/20mm
貯蔵温度: 2 · 2-8°C
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 14.49 · 14.49±0.20(Predicted)
色: White to Light yellow
BRN: 1818360 · 1818360
InChI: InChI=1S/C12H16O/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8,13H,2,5-6,9-10H2
InChIKey: DTTDXHDYTWQDCS-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2)(O)CCCCC1

化学的性質

化学的特性slightly yellow adhering crystals

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

Aggregated GHS information provided per 39 reports by companies from 2 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.