3-Methylbenzyl alcohol (HCID 11476)

名称と識別子

優先名称: 3-Methylbenzyl alcohol
IUPAC: (3-methylphenyl)methanol
現地名: 3-メチルベンジルアルコール
英語名: 3-Methylbenzyl alcohol
分子式: C8H10O
分子量: 122.16

名称と別名

3-METHYLBENZYL ALCOHOL587-03-1m-tolylmethanol(3-Methylphenyl)methanolm-Tolyl carbinolm-METHYLBENZYL ALCOHOLTTG38P37U63-methyl-benzenemethanolDTXSID4039497NSC-9397CHEBI:279953-MBA

名称をさらに表示

3-メチルベンジルアルコールm-トリルカルビノール3-メチルベンジルアルコール3-メチルベンゼンメタノールmメチルベンジルアルコ-ルα-ヒドロキシ-m-キシレンM-メチルベンジルアルコール3-メチルベンジルアルコール, 98%(3-メチルフェニル)メタノール3-methylbenzyl3-TOLYLCARBINOLRARECHEM AL BD 0073Meclizine Impurity 5ALPHA-HYDROXY-M-XYLENE

RefChem:504149DTXCID2019497209-595-3Benzenemethanol, 3-methyl-3-Methylbenzenemethanol3-methylbenzylalcoholm-TolualcoholMFCD00004646

データベース識別子

CAS: 587-03-1
PubChem CID: 11476
DTXSID: DTXSID4039497
ChEBI: CHEBI:27995
UNII: TTG38P37U6
EC Number: 209-595-3
Nikkaji: J134.611C

物性

構造計算による物性

XLogP: 1.6
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: 9
形式電荷: 0
複雑度: 80

実験および物理化学的性質

Vapor Pressure0.01 [mmHg]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Kovats Retention Index1104.2

物理化学的性質

融点: -20 °C · <-20 °C
沸点: 215 °C740 · 215 °C740 mm Hg(lit.)
比重(密度): 1.015 g/mL · 1.015 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.534(lit.)
闪点: 222 °F · 222 °F
貯蔵温度: Store at room temperature
酸解離定数(Pka): 14.63 · 14.63±0.10(Predicted)
外見: clear liquid
色: Colorless to Almost colorless
比重: 1.02 · 1.02
BRN: 2324516 · 2324516
Henry's Law Constant: 2.2 · 2.2×101 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI: InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3
InChIKey: JJCKHVUTVOPLBV-UHFFFAOYSA-N
SMILES: C1(CO)=CC=CC(C)=C1
LogP: 1.6 · 1.600
CAS データベース: 587 · 587-03-1(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Methylbenzyl alcohol(587-03-1)

化学的性質

化学的特性CLEAR COLOURLESS LIQUID

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (28.6%): 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+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 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

Hazards SummaryCauses other changes to lungs, thorax in acute inhalation studies of rats; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See Benzyl alcohol.

Hazard Classes and CategoriesAcute Tox. 4 (14.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (28.6%)

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

安全データ

wgk: 3
hs_code: 29062990
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 37/39-26-24/25
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Metabolism/Metabolites3-Methylbenzylalcohol is a known human metabolite of m-xylene.

応用分野 · 3 件

用途有機合成原料。

使用3-Methylbenzyl Alcohol is useful for the synthesis of dialkyl aryl phosphates and dialkyl arylalkyl phosphates which possesses inhibitory activities against acetylcholinesterase (AChE) and butyrylchlorinesterase (BChE).

一般的な説明3-Methylbenzyl alcohol participates in gas phase hydrogenation of methanolic solutions of isophthaldehyde over a Ni/SiO2 catalyst.

上流・下流製品情報

上流原料

3-(ChloroMethyl)benzylalcohol

下流製品

m-トルイル酸 α-ブロモ-m-キシレン α-クロロ-m-キシレン 3-(3-メチルフェニル)プロピオフェノン 2-(3-methylphenyl)quinazolin-4-ol

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

上海利卡斯实业有限公司19821976800 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

補足説明

定義ChEBI: 3-methylbenzyl alcohol is a methylbenzyl alcohol that is toluene in which one of the meta hydrogens has been replaced by a hydroxymethyl group. It is a primary alcohol and a methylbenzyl alcohol.