ベンズヒドロール
Benzhydrol
基本情報
- CAS
91-01-0- 標準SMILES
OC(c1ccccc1)c1ccccc1- InChIKey
QILSFLSDHQAZET-UHFFFAOYSA-N- 分子式
- C13H12O
- 平均分子量
- 184.23 g/mol
- 単同位体質量
- 184.088815
概要
Diphenylmethanol is a secondary alcohol that is diphenylmethane which carries a hydroxy group at position 1. It has a role as a human xenobiotic metabolite, a bacterial xenobiotic metabolite, a human urinary metabolite and a rat metabolite. It is a member of benzyl alcohols and a secondary alcohol. It derives from a hydride of a diphenylmethane.
名称と識別子
- 優先名称
- Benzhydrol
- IUPAC
- diphenylmethanol
- 現地名
- ベンズヒドロール
- 英語名
- Benzhydrol
- 分子式
- C13H12O
- 分子量
- 184.24
名称と別名
DiphenylmethanolBENZHYDROL91-01-0DiphenylcarbinolBenzohydrolHydroxydiphenylmethaneDiphenyl carbinolDiphenylmethyl alcoholalpha-PhenylbenzenemethanolBenzenemethanol, alpha-phenyl-S4HQ1H8OWDDTXSID2059015
名称をさらに表示
ベンズヒドロールベンゾヒドロールベンズヒドリルアルコールα-フェニルベンゼンメタノールα-フェニルベンジルアルコールα-(フェニル)ベンジルアルコールジフェニルメタノールジフェニルカルビノールベンツヒドロルベンツヒドロ-ルベンズヒドロルベンズヒドロ-ルbenzydrolNSC 32150BNEZHYDROLBenzhydrol >
CHEBI:156087NSC-32150RefChem:565239DTXCID6048707202-033-8Benzhydryl alcoholBenzenemethanol, .alpha.-phenyl-diphenyl methanol
データベース識別子
- CAS
91-01-0- PubChem CID
- 7037
- DTXSID
DTXSID2059015- ChEMBL
CHEMBL2386190- ChEBI
CHEBI:156087- UNII
- S4HQ1H8OWD
- EC Number
- 202-033-8
- Nikkaji
- J3.920I
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 20.2 Ų
- 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
- 2
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 137
実験および物理化学的性質
Chemical ClassesOther Classes -> Other Aromatic Compounds
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.67
Vapor Pressure0.0000273 [mmHg]
Physical DescriptionSolid; [Merck Index] White crystalline powder; Odorless; [Alfa Aesar MSDS]
Collision Cross Section130.01 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
- 融点
- 65 · 65-67 °C (lit.)
- 沸点
- 297 · 297-298 °C (lit.)
- 比重(密度)
- 1.012 · 1.0120 (rough estimate)
- 蒸気圧
- 0.000076 hPa · 0.000076 hPa (20 °C)
- 屈折率
- 1.5727 · 1.5727 (estimate)
- 闪点
- 160 °C · 160 °C
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 0.52 g/l · 0.52g/l 不溶
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (81.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 65 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzenemethanol, .alpha.-phenyl-
REACH registered substance: Benzhydryl alcohol (EC: 202-033-8)
Benzenemethanol, .alpha.-phenyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Chlorodiphenylmethane.
Hazard Classes and CategoriesSkin Irrit. 2 (81.5%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DC7452000
- 毒性
- LD50 orally in Rabbit: 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
- hs_code
- 29062900
- risk_code
- 36/37/38
- 化審法
- (9)-1301
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-24/25
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
UsesUsed in organic syntheses; [Merck Index]
General Manufacturing InformationBenzenemethanol, .alpha.-phenyl-: ACTIVE
応用分野
解説ベンズヒドロール,結晶．融点68 ℃，沸点180 ℃(2.66 kPa)．エタノール，エーテル，クロロホルムなどに可溶，水に難溶．加熱するとジ(ベンズヒドリル)エーテルを生じ，還元するとジフェニルメタンとなる．有機合成原料に用いられる．森北出版「化学辞典（第2版）
用途ジフェニルメタノール(diphenylmethanol)は、香料や薬剤の製造に使われる。
用途有機合成原料。
使用Benzhydrols are industrially important compounds. On oxidation Benzhydrols yields Benzophenone, which are useful synthones for fullerenes, bioactive oxygen heterocycles, dyes and medicines. Various Cr (VI) and other oxidizing agents are used for oxidizing benzhydrol. Benzhydrol is widely used as intermediates in pharmaceuticals (including antihistamines), agrochemicals, perfumes and other organic compounds. It is used as a fixative in the perfume industry. It is involved in polymerization reaction as a terminating group. It is used as precursor to prepare modafinil, benztropine and diphehydramine. Intermediate in the preparation of Modafinil (M482500).
一般的な説明Pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards
調製方法
純化方法Crystallise benzhydrol from hot H2O or pet ether (b 60-70o), pet ether containing a little *benzene, from CCl4, or EtOH (1mL/g). An additional purification step includes passage of a *benzene solution through an activated alumina column. It sublimes in a vacuum. Also recrystallise it three times from MeOH/H2O [Naguib J Am Chem Soc 108 128 1986]. [Beilstein 6 IV 4648.]
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