2-ニトロ-5-ヒドロキシベンゼンメタノール

3-(Hydroxymethyl)-4-nitrophenol

HCID 108946CAS 60463-12-9

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1ccc(O)cc1CO
InChIKey: ODWVFIWBWJXDMT-UHFFFAOYSA-N
分子式: C7H7NO4
平均分子量: 169.13 g/mol
単同位体質量: 169.0375077

名称と識別子

優先名称: 3-(Hydroxymethyl)-4-nitrophenol
IUPAC: 3-(hydroxymethyl)-4-nitrophenol
現地名: 2-ニトロ-5-ヒドロキシベンゼンメタノール
英語名: 5-Hydroxy-2-nitrobenzyl alcohol
分子式: C7H7NO4
分子量: 169.13

名称と別名

3-(hydroxymethyl)-4-nitrophenol60463-12-9DTXSID10975871RefChem:495286DTXCID801403263627-563-05-Hydroxy-2-nitrobenzyl alcohol(5-Hydroxy-2-nitrophenyl)methanolBenzenemethanol, 5-hydroxy-2-nitro-MFCD001343083-Hydroxymethyl-4-nitrophenol5-Hydroxy-2-nitrobenzylalcohol

名称をさらに表示

3-(ヒドロキシメチル)-4-ニトロフェノール2-ニトロ-5-ヒドロキシベンジルアルコール5-ヒドロキシ-2-ニトロベンゼンメタノール2-ニトロ-5-ヒドロキシベンゼンメタノール5-ヒドロキシ-2-ニトロベンジルアルコール3-ヒドロキシメチル-4-ニトロフェノールRARECHEM AL BD 06792-Nitro-5-hydroxybenzyl alcohol5-Hydroxy-2-nitrobenzenemethanol2-Nitro-5-hydroxybenzenemethanolBenzenemethanol,5-hydroxy-2-nitro-5-Hydroxy-2-nitrobenzyl alcohol 97%5-HYDROXY-2-NITROBENZYL ALCOHOL ISO 9001：2015 REACH

3-(hydroxymethyl)-4-nitro-phenol3-hydroxymethyl-4-nitro-phenolSCHEMBL1589671SCHEMBL13858882SCHEMBL29901077ODWVFIWBWJXDMT-UHFFFAOYSA-NKCA46312AKOS015912421

データベース識別子

CAS: 60463-12-9
PubChem CID: 108946
DTXSID: DTXSID10975871
EC Number: 627-563-0
Nikkaji: J385.144C

物性

構造計算による物性

XLogP: 1.2
極性表面積: 86.3 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 167

物理化学的性質

融点: 111 · 111-115 °C (lit.)
沸点: 398.6 · 398.6±32.0 °C(Predicted)
比重(密度): 1.489 · 1.489±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 6.99 · 6.99±0.10(Predicted)
InChI: 1S/C7H7NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-3,9-10H,4H2
InChIKey: ODWVFIWBWJXDMT-UHFFFAOYSA-N
SMILES: OCc1cc(O)ccc1[N+]([O-])=O

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 40 reports by companies from 3 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: 26-37/39
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5-Hydroxy-2-nitrobenzyl alcohol may be used in the synthesis of 5-(2′-(dimethylamino)ethoxy)-2-nitrobenzyl alcohol. It may be used as difunctional photo-responsive initiator in the synthesis of thermo-responsive and photo-cleavable amphiphilic block copolymers containing photodegradable linkers as junction points between hydrophilic and hydrophobic chains.