CAS 1470-94-6 5-Indanol (HCID 15118)

概要

Indan-5-ol is a member of the class of phenols that is indan which has been hydroxylated at position 5. It is a member of phenols and a member of indanes.

名称と識別子

優先名称: 5-Indanol
IUPAC: 2,3-dihydro-1H-inden-5-ol
現地名: 5-ヒドロキシインダン
英語名: 5-Indanol
分子式: C9H10O
分子量: 134.18

名称と別名

5-INDANOL1470-94-62,3-dihydro-1H-inden-5-olIndan-5-ol5-Hydroxyindan5-Hydroxyhydrindene1H-Inden-5-ol, 2,3-dihydro-5-HydroxyindaneDTXSID0051732NSC 9775EINECS 216-006-3BRN 1936314

名称をさらに表示

5-ヒドロキシインダン5-インダノール5-インダンオール2,3-ジヒドロ-1H-インデン-5-オールインダン-5-オール5-オキシヒドリンデン5-ヒドロキシヒドリンデン5-ヒドロキシヒドロインデンIndanol-55-Indanol,99%5-INDANOL 99%5-Indanol 99%

AI3-391609Z94H6F15TNSC-97752,3-dihydroinden-5-olDTXCID6030287CHEBI:593114-06-00-03829 (Beilstein Handbook Reference)5Hydroxyindan

データベース識別子

CAS: 1470-94-6
PubChem CID: 15118
DTXSID: DTXSID0051732
ChEMBL: CHEMBL3218378
ChEBI: CHEBI:59311
UNII: 9Z94H6F15T
EC Number: 216-006-3
Nikkaji: J40.603A

物性

構造計算による物性

XLogP: 2.4
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: 0
重原子数: 10
形式電荷: 0
複雑度: 122

実験および物理化学的性質

Chemical ClassesOther Classes -> Phenols

SpringerMaterials PropertiesBoiling point

Vapor Pressure0.01 [mmHg]

Physical DescriptionLight brown or gray-brown solid; [Acros Organics MSDS]

Collision Cross Section132.0 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0051732]

物理化学的性質

融点: 51 · 51-53 °C (lit.)
沸点: 255 °C · 255 °C (lit.)
比重(密度): 0.854 · 0.8540 (rough estimate)
屈折率: 1.563 · 1.5630 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 6.3 g/リットル · 6.3g/リットル
酸解離定数(Pka): 10.37 · 10.37±0.20(Predicted)
外見: powder to crystal
色: やや茶色
BRN: 1936314 · 1936314
InChI: 1S/C9H10O/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6,10H,1-3H2
InChIKey: PEHSSTUGJUBZBI-UHFFFAOYSA-N
SMILES: Oc1ccc2CCCc2c1
CAS データベース: 1470 · 1470-94-6(CAS DataBase Reference)
EPAの化学物質情報: 5 · 5-Indanol (1470-94-6)

化学的性質

化学的特性light brown to grey-brown crystalline powder or

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]

P262, P264, P264+P265, P270, P280, P302+P352, P305+P351+P338, P316, P321, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryCauses irritation in dermal lethal-dose studies of rabbits; [RTECS] An irritant; Harmful by skin absorption; [Acros Organics MSDS]

Hazard Classes and CategoriesAcute Tox. 3 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: NK7525000
ridadr: UN 2811 6.1/PG 3
hs_code: 29062900
risk_code: 21-20/21/22
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 36/37-36
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 3 Dermal
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

用途と製造

General Manufacturing Information1H-Inden-5-ol, 2,3-dihydro-: INACTIVE

応用分野 · 1 件

説明5-Indanol, mp 54–55 ℃, bp 255 ℃, is produced from indan [496-11-7] by a sulfonation–alkali-fusion process. A synthesis for 1,1,3,3-tetraalkylindanols was developed by Bayer, which involves the reaction of isoolefins with secondary alkenylphenols (or compounds generating them under the reaction conditions) at 100–250 ℃ and in the presence of acidic catalysts. An example is the reaction of isobutene with bisphenol A in the presence of acid-activated clays which yields 1,1,3,3-tetramethyl-5-indanol [53718-26-6], mp 115 ℃, bp (2.66 kPa) 156 ℃, in a yield of 80% of the theoretical, and 4-tert-butylphenol as a coproduct.

調製方法

純化方法Crystallise 5-hydroxyindane from pet ether (m 56o) or pentane (m 59-60o). It has UV with max at 283.5nm (cyclohexane). The 3,5-dinitrobenzoyl derivative has m 156o. [Beilstein 6 III 2428, 6 IV 3829.]