벤젠메탄올,4-니트로-,라디칼이온(1-)(9CI)

4-Nitrobenzyl alcohol

HCID 69275CAS 51546-73-7

기본 정보

표준 SMILES: O=[N+]([O-])c1ccc(CO)cc1
InChIKey: JKTYGPATCNUWKN-UHFFFAOYSA-N
분자식: C7H7NO3
평균 분자량: 153.14 g/mol
단동위원소 질량: 153.04259308

개요

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.

이름 및 식별자

우선 이름: 4-Nitrobenzyl alcohol
IUPAC: (4-nitrophenyl)methanol
현지명: 벤젠메탄올,4-니트로-,라디칼이온(1-)(9CI)
영어명: Benzenemethanol, 4-nitro-, radical ion(1-) (9CI)
분자식: C7H7NO3
분자량: 153.14

이름 및 동의어

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

이름 더 보기

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

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 66.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 135

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Vapor Pressure0.0000858 [mmHg]

Physical DescriptionYellow or tan powder; [Alfa Aesar MSDS]

안전 및 규제

GHS 분류

GHS Classification · 5건

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.