2-メチルベンジルアルコール

2-Methylbenzyl alcohol

HCID 6994CAS 89-95-2

基本情報

標準SMILES: Cc1ccccc1CO
InChIKey: XPNGNIFUDRPBFJ-UHFFFAOYSA-N
分子式: C8H10O
平均分子量: 122.16 g/mol
単同位体質量: 122.07316494

概要

2-methylbenzyl alcohol is a methylbenzyl alcohol that is toluene in which one of the ortho hydrogens has been replaced by a hydroxymethyl group. It is a methylbenzyl alcohol, a member of toluenes and an aromatic primary alcohol.

名称と識別子

優先名称: 2-Methylbenzyl alcohol
IUPAC: (2-methylphenyl)methanol
現地名: 2-メチルベンジルアルコール
英語名: 2-Methylbenzyl alcohol
分子式: C8H10O
分子量: 122.16

名称と別名

2-Methylbenzyl alcohol89-95-2o-tolylmethanol(2-Methylphenyl)methanolo-Methylbenzyl alcoholBenzenemethanol, 2-methyl-7L3M6Y04NCNSC-91DTXSID8059001ortho-methylbenzyl alcoholRefChem:475979DTXCID1048671

名称をさらに表示

2-メチルベンジルアルコールα-ヒドロキシ-o-キシレンo-メチルベンジルアルコール2-メチルベンゼン-1-メタノール2-メチルベンゼンメタノールoメチルベンジルアルコ-ル2-メチルベンゼン1-メタノール(2-メチルフェニル)メタノールO-TOLYLCARBINOL2-Tolylmethanol2-TOLYL CARBINOLα-Hydroxy-o-xyleneRARECHEM AL BD 0047

201-954-2o-Tolyl alcoholalpha-Hydroxy-o-xyleneBenzyl alcohol, o-methyl-2-METHYLBENZENEMETHANOLMFCD00004622toluene-methanol(2-methylphenyl)methan-1-ol

データベース識別子

CAS: 89-95-2
PubChem CID: 6994
DTXSID: DTXSID8059001
ChEBI: CHEBI:27724
UNII: 7L3M6Y04NC
EC Number: 201-954-2
Nikkaji: J132.821B

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: 80.6

実験および物理化学的性質

PolymersOther Classes -> Alcohols and Polyols, Other

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP1.58

Physical DescriptionWhite solid; mp = 33-37 deg C; [Alfa Aesar MSDS]

物理化学的性質

融点: 33 · 33-36 °C(lit.)
沸点: 109 · 109-110 °C14 mm Hg(lit.)
比重(密度): 1.023 · 1.0230
蒸気圧: 0.75 mm · 0.75 mm Hg ( 86 °C)
屈折率: 20 · n20/D 1.5408(lit.)
闪点: 220 °F · 220 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 0.1 g/mL、透明 · メタノール: 0.1 g/mL、透明
酸解離定数(Pka): 14.37 · 14.37±0.10(Predicted)
外見: powder to lump
色: White to Almost white
BRN: 1929783 · 1929783
Henry's Law Constant: 2.2 · 2.2×101 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI: 1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3
InChIKey: XPNGNIFUDRPBFJ-UHFFFAOYSA-N
SMILES: Cc1ccccc1CO
LogP: 1.62 · 1.620
CAS データベース: 89 · 89-95-2(CAS DataBase Reference)
NISTの化学物質情報: 2 · Benzenemethanol, 2-methyl-(89-95-2)
EPAの化学物質情報: 2 · 2-Methylbenzyl alcohol (89-95-2)

化学的性質

化学的特性white crystalline low melting solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (90.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzenemethanol, 2-methyl-

Benzenemethanol, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Benzyl alcohol.

Hazard Classes and CategoriesAcute Tox. 4 (90.5%)

安全データ

wgk: 3
hs_code: 29339990
risk_code: 36/37/38-41-22
hazard_code: Xi,Xn
safety_code: 22-24/25-37/39-26-39
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Metabolism/Metabolites2 Methylbenzylalcohol is a known human metabolite of o-xylene.

応用分野

使用2-Methylbenzyl alcohol is widely used strong mobile phase additive in HPLC. it can be used to produce 2-methyl-benzaldehyde at temperature of 20°C. It will need reagent pyridinium chlorochromate with reaction time of 10 min.