2,4,6-トリクロロベンジルアルコール

2,4,6-Trichlorobenzyl alcohol

HCID 4582574

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 217479-60-2
標準SMILES: OCc1c(Cl)cc(Cl)cc1Cl
InChIKey: WKJWKKDGJLKFER-UHFFFAOYSA-N
分子式: C7H5Cl3O
平均分子量: 211.5 g/mol
単同位体質量: 209.940598

名称と識別子

優先名称: 2,4,6-Trichlorobenzyl alcohol
IUPAC: (2,4,6-trichlorophenyl)methanol
現地名: 2,4,6-トリクロロベンジルアルコール
英語名: 2 4 6-Trichlorobenzyl alcohol 97
分子式: C7H5Cl3O
分子量: 211.47

名称と別名

2,4,6-Trichlorobenzyl alcohol217479-60-2DTXSID10404510RefChem:82098DTXCID40355364626-325-3WKJWKKDGJLKFER-UHFFFAOYSA-N(2,4,6-trichlorophenyl)methanolMFCD030938912,4,6-trichlorobenzylalcoholBenzenemethanol, 2,4,6-trichloro-CL8689

名称をさらに表示

2,4,6-トリクロロベンジルアルコール2 4 6-Trichlorobenzyl alcohol 97

2,4,6-Trichlorobenzyl alcohol, 97%DS-1059SY107273EN300-1073540ghl.PD_Mitscher_leg0.514ghl.PD_FT-0720508246-Trichlorobenzyl alcohol

データベース識別子

CAS: 217479-60-2
PubChem CID: 4582574
DTXSID: DTXSID10404510
EC Number: 626-325-3
Nikkaji: J2.173.306G

物性

構造計算による物性

XLogP: 2.9
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: 11
形式電荷: 0
複雑度: 119

物理化学的性質

融点: 98 · 98-101 °C (lit.)
沸点: 299.4 · 299.4±35.0 °C(Predicted)
比重(密度): 1.52 · 1.520±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 13.18 · 13.18±0.10(Predicted)
InChI: 1S/C7H5Cl3O/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2,11H,3H2
InChIKey: WKJWKKDGJLKFER-UHFFFAOYSA-N
SMILES: OCc1c(Cl)cc(Cl)cc1Cl

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning 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, 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 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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用2,4,6-Trichlorobenzyl Alcohol is an intermediate in the synthesis of 1,3,5-Trichloro-2-methylbenzene (T774363). 1,3,5-Trichloro-2-methylbenzene can be used as reactant/reagent in hydrodechlorination process and catalysts for the production of 2,6-dichlorotoluene from polychlorotoluene-containing mixtures. Also, it is derived from 2,4,6-Trichlorobenzoic Acid (T774715), which is a possible degradation intermediate of Polychlorinated Biphenyls (PCBs) in contaminated soil, suggesting the occurrence of microbial transformation processes over time.