4-Nitrobenzyl alcohol

HCID 69275CAS 51546-73-7

基本情報

標準SMILES: O=[N+]([O-])c1ccc(CO)cc1
InChIKey: JKTYGPATCNUWKN-UHFFFAOYSA-N
分子式: C7H7NO3
平均分子量: 153.14 g/mol
単同位体質量: 153.04259308

概要

4-nitrobenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol substituted at the para-position by a nitro group. It has a role as a xenobiotic metabolite. It is a member of benzyl alcohols and a C-nitro compound.

名称と識別子

優先名称: 4-Nitrobenzyl alcohol
IUPAC: (4-nitrophenyl)methanol
英語名: Benzenemethanol, 4-nitro-, radical ion(1-) (9CI)
分子式: C7H7NO3
分子量: 153.14

名称と別名

4-Nitrobenzyl alcohol619-73-8(4-Nitrophenyl)methanolp-Nitrobenzyl alcohol4-NitrobenzenemethanolBenzenemethanol, 4-nitro-p-(Hydroxymethyl)nitrobenzeneBenzyl alcohol, p-nitro-DTXSID105229886BTJ68Y9MCHEBI:41214NSC-5389

名称をさらに表示

Benzenemethanol, 4-nitro-, radical ion(1-) (9CI)

DTXCID5030870RefChem:525937210-611-64-nitrobenzylalcoholPARANITROBENZYL ALCOHOLMFCD00007376(4-Nitro-phenyl)-methanol1-(Hydroxymethyl)-4-nitrobenzene

データベース識別子

CAS: 51546-73-7、619-73-8
PubChem CID: 69275
DTXSID: DTXSID1052298
ChEMBL: CHEMBL153580
ChEBI: CHEBI:41214
UNII: 86BTJ68Y9M
EC Number: 210-611-6
Nikkaji: J28.535H

物性

構造計算による物性

XLogP: 1.3
極性表面積: 66.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 135

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Vapor Pressure0.0000858 [mmHg]

Physical DescriptionYellow or tan powder; [Alfa Aesar MSDS]

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 3.8% (2 of 53) of reports.

Warning

H302 (86.8%): Harmful if swallowed [Warning Acute toxicity, oral]

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 53 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.